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Per- and polyfluoroalkyl substances (PFAS) are a large class of stable toxic chemicals which have ended up in the environment and in organisms in significant concentrations. Toxicokinetic models are needed to facilitate extrapolation of bioaccumulation data across PFAS congeners and species. For the present study, we carried out an inventory of accumulation processes specific for PFAS, deviating from traditional Persistent Organic Pollutants (POPs). In addition, we reviewed toxicokinetic models on PFAS reported in literature, classifying them according to the number of compartments distinguished as a one-compartment model (1-CM), two-compartment model (2- CM) or a multi-compartment model, (multi-CM) as well as the accumulation processes included and the parameters used. As the inventory showed that simple 1-CMs were lacking, we developed a generic 1-CM of ourselves to include PFAS specific processes and validated the model for legacy perfluoroalkyl acids. Predicted summed elimination constants were accurate for long carbon chains (>C6), indicating that the model properly represented toxicokinetic processes for most congeners. Results for urinary elimination rate constants were mixed, which might be caused by the exclusion of reabsorption processes (renal reabsorption, enterohepatic circulation). The 1-CM needs to be improved further in order to better predict individual elimination pathways. Besides that, more data on PFAS-transporter specific processes are needed to extrapolate across PFAS congeners and species., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Organic micropollutants (OMPs) consist of widely used chemicals such as pharmaceuticals and pesticides that can persist in surface and groundwaters at low concentrations (ng/L to μg/L) for a long time. The presence of OMPs in water can disrupt aquatic ecosystems and threaten the quality of drinking water sources. Wastewater treatment plants (WWTPs) rely on microorganisms to remove major nutrients from water, but their effectiveness at removing OMPs varies. Low removal efficiency might be the result of low concentrations, inherent stable chemical structures of OMPs, or suboptimal conditions in WWTPs. In this review, we discuss these factors, with special emphasis on the ongoing adaptation of microorganisms to degrade OMPs. Finally, recommendations are drawn to improve the prediction of OMP removal in WWTPs and to optimize the design of new microbial treatment strategies. OMP removal seems to be concentration-, compound-, and process-dependent, which poses a great complexity to develop accurate prediction models and effective microbial processes targeting all OMPs., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests. Cornelia Welte reports financial support was provided by Nederlandse Organisatie voor Wetenschappelijk Onderzoek Utrecht. Mike Jetten reports financial support was provided by European Research Council. Mike Jetten reports financial support was provided by Nederlandse Organisatie voor Wetenschappelijk Onderzoek Utrecht., (Copyright © 2023 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Petroleum refinery effluents (PRE) are wastewaters from industries associated with oil refining. Within Europe, PREs are regulated through local discharge permits and receive substantial treatment before emission. After treatment, PREs can still contain low levels of various pollutants potentially toxic to organisms. Earlier work, including whole-effluent toxicity assessments, has shown that the toxicity of permitted PREs is often limited. However, the extent to which PREs contribute to chemical pollution already present in the receiving environment is unknown. Therefore, our study aimed to assess the contribution of PREs to mixture toxic pressure in the environment, using the multi-substance potentially affected fraction of species (msPAF) as an indicator. Based on measured chemical concentrations, compiled species sensitivity distributions (SSD) and a mechanistic solubility model, msPAF levels were estimated for undiluted effluents at discharge points and diluted effluents downstream in receiving waters. Median msPAF-chronic and msPAF-acute levels of PREs at discharge points were 74% (P50) and 40% (P95), respectively. The calculated msPAF levels were reduced substantially to <5% downstream for most effluents (82%), indicating low to negligible toxicity of PREs in receiving environments beyond the initial mixing zone. Regardless of differences in endpoints and locations, hydrocarbons (mainly total petroleum hydrocarbons) and inorganics (mainly ammonia) explained at least 85% of the mixture toxic pressure. The msPAF levels of PREs were on average 2.5-4.5 orders of magnitude lower than msPAF levels derived from background pollution levels, suggesting that PREs were minor contributors to the toxic pressure in the environment. This study presents a generic methodology for quantifying the potential toxic pressure of PREs in the environment, identifying hotspots where more effective wastewater treatment could be needed. We explicitly discuss the uncertainties for further refinement and development of the method., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Markus Hjort and Yves Verhaegen works for Concawe, which represents the European fuel manufacturing industry, whose members operate the refinery sites included in the study. Concawe is a non-profit scientific organisation established in 1963 to conduct research on environmental issues relevant to the European fuel manufacturing industry. Concawe's operating principles aim to publish all research publicly, either on the Concawe website (https://www.concawe.eu) or as open access papers in scientific journals. Concawe has a long history of publications. Our mechanism to avoid bias is to publish our work, publish our data and methods so that the research community can reproduce and build on our findings. Mathijs G.D. Smit and Aaron D. Redman works for Shell and ExxonMobil, respectively, which are Concawe member companies. As this study was funded by Concawe these co-authors are bound to follow the mission and operating principles of Concawe. Jiaqi Wang, Tom M. Nolte, A. Jan Hendriks are employed by Radboud University and have received research funding from Concawe for conducting this study. Their research group independently carries out studies financed by university, governmental, commercial and other funding that is published in peer review journals., (Copyright © 2022 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Nanotechnology brings benefits in fields such as biomedicine but nanoparticles (NPs) may also have adverse health effects. The effects of surface-modified NPs at the cellular level have major implications for both medicine and toxicology. Semi-empirical and mechanism-based models aid to understand the cellular transport of various NPs and its implications for quantitatively biological exposure while avoiding large-scale experiments. We hypothesized relationships between NPs-cellular elimination, surface functionality and elimination pathways by cells. Surface free energy components were used to characterize the transport of NPs onto membranes and with lipid vesicles, covering both influences by size and hydrophobicity of NPs. The model was built based on properties of neutral NPs and cells, defining Van de Waals forces, electrostatic forces and Lewis acid-base (polar) interactions between NPs and vesicles as well as between vesicles and cell membranes. We yielded a generic model for estimating exocytosis rate constants of various neutral NPs by cells based on the vesicle-transported exocytosis pathways. Our results indicate that most models are well fitted (R 2 ranging from 0.61 to 0.98) and may provide good predictions of exocytosis rate constants for NPs with differing surface functionalities (prediction errors are within 2 times for macrophages). Exocytosis rates differ between cancerous cells with metastatic potential and non-cancerous cells. Our model provides a reference for cellular elimination of NPs, and intends for medical applications and risk assessment., (© 2022. The Author(s).)

The EU Water Framework Directive and Priority Substance Directive provide a framework to identify substances that potentially pose a risk to surface waters and provide a legal basis whereby member states are required to monitor and comply with environmental quality standards (EQSs) set for those substances. The cost and effort to continuously measure and analyse real world concentrations in all water bodies across Europe are high. Establishing the reliability of environmental exposure models to predict concentrations of priority substances is key, both to fill data gaps left by monitoring campaigns, and to predict the outcomes of actions that might be taken to reduce exposure. In this study, we aimed to validate the ePiE model for the pharmaceutical ibuprofen by comparing predictions made using the best possible consumption data with measured river concentrations. The results demonstrate that the ePiE model makes useful, conservative exposure predictions for ibuprofen, typically within a factor of 3 of mean measured values. This exercise was performed across a number of basins within Europe, representative of varying conditions, including consumption rates, population densities and climates. Incorporating specific information pertaining to the basin or country being assessed, such as custom WWTP removal rates, was found to improve the realism and accuracy of predictions. We found that the extrapolation of consumption data between countries should be kept to a minimum when modelling the exposure of pharmaceuticals, with the per capita consumption of ibuprofen varying by nearly a factor of 10., (Copyright © 2022 The Authors. Published by Elsevier Inc. All rights reserved.)

A toxicokinetic-toxicodynamic model was constructed to delineate the exposure-response causality. The model could be used: to predict metal accumulation considering the influence of water chemistry and biotic ligand characteristics; to simulate the dynamics of subcellular partitioning considering metabolism, detoxification, and elimination; and to predict chronic toxicity as represented by biomarker responses from the concentration of metals in the fraction of potentially toxic metal. The model was calibrated with data generated from an experiment in which the Zebra mussel Dreissena polymorpha was exposed to Cu at nominal concentrations of 25 and 50 μg/L and with varied Na + concentrations in water up to 4.0 mmol/L for 24 days. Data used in the calibration included physicochemical conditions of the exposure environment, Cu concentrations in subcellular fractions, and oxidative stress-induced responses, i.e. glutathione-S-transferase activity and lipid peroxidation. The model explained the dynamics of subcellular Cu partitioning and the effect mechanism reasonably well. With a low affinity constant for Na  +  binding to Cu 2+ uptake sites, Na  +  had limited influence on Cu 2+ uptake at low Na + concentrations in water. Copper was taken up into the metabolically available pool (MAP) at a largely higher rate than into the cellular debris. Similar Cu concentrations were found in these two fractions at low exposure levels, which could be attributed to sequestration pathways (metabolism, detoxification, and elimination) in the MAP. However, such sequestration was inefficient as shown by similar Cu concentrations in detoxified fractions with increasing exposure level accompanied by the increasing Cu concentration in the MAP., (Copyright © 2021 Elsevier Ltd. All rights reserved.)

A toxicokinetic-toxicodynamic model based on subcellular metal partitioning is presented for simulating chronic toxicity of copper (Cu) from the estimated concentration in the fraction of potentially toxic metal (PTM). As such, the model allows for considering the significance of different pathways of metal sequestration in predicting metal toxicity. In the metabolically available pool (MAP), excess metals above the metabolic requirements and the detoxification and elimination capacity form the PTM fraction. The reversibly and irreversibly detoxified fractions were distinguished in the biologically detoxified compartment, while responses of organisms were related to Cu accumulation in the PTM fraction. The model was calibrated using the data on Cu concentrations in subcellular fractions and physiological responses measured by the glutathione S-transferase activity and the lipid peroxidation level during 24-day exposure of the Zebra mussel to Cu at concentrations of 25 and 50 µg/L and varying Na + concentrations up to 4.0 mmol/L. The model was capable of explaining dynamics in the subcellular Cu partitioning, e.g. the trade-off between elimination and detoxification as well as the dependence of net accumulation, elimination, detoxification, and metabolism on the exposure level. Increases in the net accumulation rate in the MAP contributed to increased concentrations of Cu in this fraction. Moreover, these results are indicative of ineffective detoxification at high exposure levels and spill-over effects of detoxification., (Copyright © 2021 Elsevier B.V. All rights reserved.)

Chronic toxicity of copper (Cu) at sublethal levels is associated with ionoregulatory disturbance and oxidative stress. These factors were considered in a toxicokinetic-toxicodynamic model in the present study. The ionoregulatory disturbance was evaluated by the activity of the Na + /K + -ATPase enzyme (NKA), while oxidative stress was presented by lipid peroxidation (LPO) and glutathione-S-transferase (GST) activity. NKA activity was related to the binding of Cu 2+ and Na  +  to NKA. LPO and GST activity were linked with the simulated concentration of unbound Cu. The model was calibrated using previously reported data and empirical data generated when zebra mussels were exposed to Cu. The model clearly demonstrated that Cu might inhibit NKA activity by reducing the number of functional pump sites and the limited Cu-bound NKA turnover rate. An ordinary differential equation was used to describe the relationship between the simulated concentration of unbound Cu and LPO/GST activity. Although this method could not explain the fluctuations in these biomarkers during the experiment, the measurements were within the confidence interval of estimations. Model simulation consistently shows non-significant differences in LPO and GST activity at two exposure levels, similar to the empirical observation., (Copyright © 2021 Elsevier Ltd. All rights reserved.)

Agricultural, industrial and household chemicals are emitted in large rivers along populated areas, transported by water and deposited in sediments, posing (eco)toxicological risks. Sediments have received less attention than surface waters, likely because of the intrinsic complexity of interactions between sediment constituents complicating correct framing of exposures. Sadly, thorough assessment of the in situ behavior of sediment constituents in bioassays is often not practical. Alternatively, we related physicochemical properties of sediments from field testing to results from bioassays. The case study covers Flemish sediment (incl. Scheldt and Meuse) and mortality of Hyalella azteca, a sensitive bio-indicator. Though variable across Flanders' main water bodies, heavy metals and ammoniacal nitrogen dominate the observed toxicity according to toxic unit (TU) assessments. Depending on the water body we explain between 50 and 90% of the variance in the observed H. azteca mortality, substantially more than previous ecotoxicity studies. We attribute the remaining variance to potential incoherently documented biophysicochemical sediment properties and concentrations of non-target biocides, testing conditions/set-ups and/or species variabilities. We discuss the relative influence of heavy metals/metaloxides, nitrogen (e.g. fertilizer), polycyclic aromatics and organochlorides. We highlight both direct and indirect mortality mechanisms. We note potential synergetic mixture effects between ammoniacal nitrogen and chromium. Such synergy may be phenomenological of 'standard' aerobic bioassays, and prove a complementary method alongside the 'acid-volatile sulfide test' to more effectively link concentration to toxicity. Future study ought to include variation in biophysicochemical properties between sampling locations and batch bioassays. Our approach enables water managers to interpret their monitoring data by converting sediment concentrations to H. azteca mortality and prioritize substances that contribute most., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 The Authors. Published by Elsevier Ltd.. All rights reserved.)

The stenohaline zebra mussel, Dreissena polymorpha, is uniquely sensitive to the ionic composition of its aquatic environment. Waterborne copper (Cu) uptake and accumulation in zebra mussels were examined at various conditions in an environmentally relevant range in freshwater, i.e. Cu exposure levels (nominal concentrations of 25 and 50 μg/L), pH (5.8-8.3), and sodium (Na + ) concentrations (up to 4.0 mM). Copper accumulation was simulated by a kinetic model covering two compartments, the gills and the remaining tissues. The Cu uptake rate constant decreased with decreasing pH from 8.3 down to 6.5, indicating interactions between H + and Cu at uptake sites. The kinetic simulation showed dose-dependent effects of Na + on Cu uptake. At 25 μg/L Cu, addition of Na + at 0.5 mM significantly inhibited the Cu uptake rate, while no significant differences were found in the uptake rate upon further addition of Na + up to a concentration of 4.0 mM. At 50 μg/L Cu, the Cu uptake rate was not influenced by Na + addition. Calibration results exhibited dose-dependent elimination rates with more profound elimination with increasing exposure levels. With kinetic parameters calibrated at environmentally relevant conditions, in terms of pH and Na + concentrations, the model performed well in predicting Cu accumulation based on independent data sets. Estimates of the Cu concentration in mussels were within a factor of 2 of the measurements. This demonstrates potential application of kinetic models that are calibrated in environmentally relevant freshwater conditions., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 Elsevier Ltd. All rights reserved.)

Chemical pollution impinges on the quality of water systems and the ecosystem services (ESs) they provide. Expression of ESs in monetary units has become an essential tool for sustainable ecosystem management. However, the impact of chemical pollution on ESs is rarely quantified, and ES valuation often focuses on individual services without considering the total services provided by the ecosystem. The purpose of the study was to develop a stepwise approach to quantify the impact of sediment pollution on the total ES value provided by water systems. Thereby, we calculated the total ES value loss as a function of the multi-substance potentially affected fraction of species at the HC50 level (msPAF(HC50)). The function is a combination of relationships between, subsequently: the msPAF(HC50), diversity, productivity and total ES value. Regardless of the inherent differences between terrestrial and aquatic ecosystems, an increase of diversity generally corresponded to an increase in productivity with curvilinear or linear effects. A positive correlation between productivity and total values of ESs of biomes was observed. The combined relationships showed that 1% msPAF(HC50) corresponded to on average 0.5% (0.05-1.40%) of total ES value loss. The ES loss due to polluted sediments in the Waal-Meuse river estuary (the Netherlands) and Flemish waterways (Belgium) was estimated to be 0.3-5 and 0.6-10 thousand 2007$/ha/yr, respectively. Our study presents a novel methodology to assess the impact of chemical exposure on diversity, productivity, and total value that ecosystems provide. With sufficient monitoring data, our generic methodology can be applied for any chemical and region of interest and help water managers make informed decisions on cost-effective measures to remedy pollution. Acknowledging that the ES loss estimates as a function of PAF(HC50) are crude, we explicitly discuss the uncertainties in each step for further development and application of the methodology., (Copyright © 2020 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Distribution and elimination of petroleum products can be predicted in aerobic wastewater treatment plants (WWTPs) using models such as multimedia fate model SimpleTreat. An advantage of the SimpleTreat model is that it only requires a few basic properties of a chemical in wastewater to calculate partitioning, biodegradation and ultimately emissions to air, surface water and produced sludge. The SimpleTreat model structure reflects a WWTP scheme. However, refinery WWTPs typically incorporate more advanced treatment processes such as dissolved air flotation (DAF), a process that clarifies wastewaters by the removal of suspended matter such as oil or solids. The objective of this work was to develop a WWTP removal model that includes DAF treatment. To understand how including a DAF in the model affects the predicted concentrations of petroleum constituents in effluent, we replaced the primary sedimentation module in SimpleTreat with a module simulating DAF. Subsequently, we compared results from the WWTP-DAF model with results obtained with the original SimpleTreat model for a library of over 1500 representative hydrocarbon constituents. The increased air-water exchange in a WWTP-DAF unit resulted in higher predicted removal of volatile constituents. Predicted removal with DAF was on average 17% larger than removal with primary sedimentation. We compared modelled results with measured removal data from the literature, which supported that this model refinement continues to improve the technical basis of assessment of petroleum products., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 The Author(s). Published by Elsevier Ltd.. All rights reserved.)

Both oxygen and temperature are fundamental factors determining metabolic performance, fitness, ecological niches, and responses of many aquatic organisms to climate change. Despite the importance of physical and physiological constraints on oxygen supply affecting aerobic metabolism of aquatic ectotherms, ecological theories such as the metabolic theory of ecology have focused on the effects of temperature rather than oxygen. This gap currently impedes mechanistic models from accurately predicting metabolic rates (i.e., oxygen consumption rates) of aquatic organisms and restricts predictions to resting metabolism, which is less affected by oxygen limitation. Here, we expand on models of metabolic scaling by accounting for the role of oxygen availability and temperature on both resting and active metabolic rates. Our model predicts that oxygen limitation is more likely to constrain metabolism in larger, warmer, and active fish. Consequently, active metabolic rates are less responsive to temperature than are resting metabolic rates, and metabolism scales to body size with a smaller exponent whenever temperatures or activity levels are higher. Results from a metaanalysis of fish metabolic rates are consistent with our model predictions. The observed interactive effects of temperature, oxygen availability, and body size predict that global warming will limit the aerobic scope of aquatic ectotherms and may place a greater metabolic burden on larger individuals, impairing their physiological performance in the future. Our model reconciles the metabolic theory with empirical observations of oxygen limitation and provides a formal, quantitative framework for predicting both resting and active metabolic rate and hence aerobic scope of aquatic ectotherms., Competing Interests: The authors declare no competing interest., (Copyright © 2020 the Author(s). Published by PNAS.)

Recent declines of insects' biomass have been a major point of interest. While several causes, including use of neonicotinoids like imidacloprid, have been suggested, scientific underpinning is limited. The aim of our study was to assess the potential risk of imidacloprid for freshwater fauna in the Netherlands and to validate the SimpleBox model to allow application elsewhere. To this end, we compared imidacloprid concentrations estimated from emissions using the SimpleBox model to measurements obtained from monitoring databases and calculated the ecological risk based on measured concentrations for aquatic fauna. Imidacloprid concentration estimations were within the range measured, opening opportunities for application of SimpleBox to regions where measurements are limited. Aquatic insects were found to be most sensitive to imidacloprid while amphibians and fish are least sensitive to imidacloprid. In particular, the ecological risk of measured imidacloprid concentration in the Netherlands was 1%, implying that concentrations frequently exceed levels that are lethal in short-term experiments. Hence, based on lab toxicity data, the present study suggests that imidacloprid concentrations can be high enough to explain insect decline observed in the same areas., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2020 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Xenobiotics from anthropogenic and natural origin enter animal feed and human food as regulated compounds, environmental contaminants or as part of components of the diet. After dietary exposure, a chemical is absorbed and distributed systematically to a range of organs and tissues, metabolised, and excreted. Physiologically based kinetic (PBK) models have been developed to estimate internal concentrations from external doses. In this study, a generic multi-compartment PBK model was developed for chicken. The PBK model was implemented for seven compounds (with log K ow range -1.37-6.2) to quantitatively link external dose and internal dose for risk assessment of chemicals. Global sensitivity analysis was performed for a hydrophilic and a lipophilic compound to identify the most sensitive parameters in the PBK model. Model predictions were compared to measured data according to dataset-specific exposure scenarios. Globally, 71% of the model predictions were within a 3-fold change of the measured data for chicken and only 7% of the PBK predictions were outside a 10-fold change. While most model input parameters still rely on in vivo experiments, in vitro data were also used as model input to predict internal concentration of the coccidiostat monensin. Future developments of generic PBK models in chicken and other species of relevance to animal health risk assessment are discussed., Competing Interests: Declaration of Competing Interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: This work was supported by the European Food Safety Authority (EFSA) [Contract number: EFSA/SCER/2014/06]., (Copyright © 2020 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Mechanistic models based on chemical properties of metals and body size have received substantial attention for their potential application to various metals and to different conditions without required calibration. This advantage has been demonstrated for a number of metals, such as Cd and Ag. However, the capacity of metal-specific chemical properties to explain variations in the accumulation for platinum-group elements (PGEs) has not been investigated yet, although emission of these metals is of increasing concern. Once being released, PGEs exist in the environment in mixtures with other metals. The present study attempted to model the accumulation of Pd and Pt in mixtures with Ag and Cd in the zebra mussel (Dreissena polymorpha) from the aqueous phase; and to investigate the potential application of mechanistic models to Pd and Pt. The present study showed statistically insignificant differences in metal accumulation among size groups in a narrow range of shell length (16-22 mm). Kinetic models could simulate well the accumulation of Cd, Ag, and Pt when metal-specific responses of zebra mussels are taken into consideration. These responses include enhanced immobilisation as a detoxifying mechanism and exchange between soft tissues and shells via the extrapallial fluid. Environmental conditions, e.g. the presence of abiotic ligands such as chloride, might also play an important role in metal accumulation. Significant relationships between the absorption efficiency and the covalent index indicate the potential application of mechanistic models based on this chemical property to Pt., (Copyright © 2019 Elsevier Ltd. All rights reserved.)

The use of down-the-drain products and the resultant release of chemicals may lead to pressures on the freshwater environment. Ecotoxicological impact assessment is a commonly used approach to assess chemical products but is still influenced by several uncertainty and variability sources. As a result, the robustness and reliability of such assessments can be questioned. A comprehensive and systematic assessment of these sources is, therefore, needed to increase their utility and credibility. In this study, we present a method to systematically analyse the uncertainty and variability of the potential ecotoxicological impact (PEI) of chemicals using a portfolio of 54 shampoo products. We separately quantified the influence of the statistical uncertainty in the prediction of physicochemical properties and freshwater toxicity as predicted from Quantitative Structure-Property Relationships (QSPRs) and Quantitative Structure-Activity Relationships (QSARs) respectively, and of various sources of spatial and technological variability as well as variability in consumer habits via 2D Monte Carlo simulations. Overall, the variation in the PEIs of shampoo use was mainly the result of uncertainty due to the use of toxicity data from three species only. All uncertainty sources combined resulted in PEIs ranging on average over seven orders of magnitude (ratio of the 90th to the 10th percentile) so that an absolute quantification of the ecological risk would not be meaningful. In comparison, variation in shampoo composition was the most influential source of variability, although less than compared to uncertainty, leading to PEIs ranging over three orders of magnitude. Increasing the number of toxicity data by increasing the number of species, either through additional measurements or ecotoxicological modelling (e.g. using Interspecies Correlation Equations), should get priority to improve the reliability of PEIs. These conclusions are not limited to shampoos but are applicable more generally to the down-the-drain products since they all have similar data limitations and associated uncertainties relating to the availability of ecotoxicity data and variability in consumer habits and use., (Copyright © 2019 The Authors. Published by Elsevier Ltd.. All rights reserved.)

Background: In research in residential care, health-related quality of life (HRQL) is usually measured using either observational methods or standardized questionnaires. DEMQOL-Proxy is a standardized questionnaire measuring HRQL of people with dementia and is usually reported by a family carer. However, not all residents have a family carer who visits often enough to act as a proxy., Objectives: We evaluated the psychometric performance of DEMQOL-Proxy when reported on behalf of people with dementia in residential care by a "trained proxy" (DEMQOL-Proxy-TP)., Participants: We recruited a sample of 87 people with dementia living in care homes around the UK., Methods: We used modern psychometric methods (based on the Rasch model) to evaluate DEMQOL-Proxy-TP (on behalf of 85 residents) in a cross-sectional study. We evaluated scale-to-sample targeting, ordering of item thresholds, item fit to the model and differential item functioning (sex, age, type of dementia), local independence, unidimensionality and reliability on the full set of items (31 items) and also a smaller item set (26 items)., Results: The smaller item set (DEMQOL-Proxy-TP-26) performed better than the original item set and was found to fit the model ( p = 0.68). Nevertheless, 17 items were found to have disordered thresholds, and 24 pairs of items showed local dependency (residual correlations >0.3). There were also some areas where scale-to-sample targeting could be improved., Conclusion: After resolving the identified anomalies, DEMQOL-Proxy-TP can provide adequate measurement of HRQL of people with dementia living in residential care, particularly when no family carer is available. This can be interpreted at the group level but is not yet robust enough for use at the individual level. Future work will compare these results with the psychometric performance of DEMQOL-Proxy reported by family carers and DEMQOL self-reported by the residents., Competing Interests: Disclosure Dr Smith is one of the original developers of DEMQOL and DEMQOL-Proxy. The other authors report no other conflicts of interest in this work.

Deriving reliable estimates of chemical emissions to the environment is a key challenge for impact and risk assessment methods and typically the associated uncertainty is not characterised. We have developed an approach to spatially quantify annual chemical emission loads to the aquatic environment together with their associated uncertainty using consumer survey data and publicly accessible and non-confidential data sources. The approach is applicable for chemicals widely used across a product sector. Product usage data from consumer survey studies in France, the Netherlands, South Korea and the USA were combined with information on typical product formulations, wastewater removal rates, and the spatial distribution of populations and wastewater treatment plants (WWTPs) in the four countries. Results are presented for three chemicals common to three types of personal care products (shampoo, conditioner, and bodywash) at WWTP and national levels. Uncertainty in WWTP-specific emission estimates was characterised with a 95% confidence interval and ranged up to a factor of 4.8 around the mean, mainly due to uncertainty associated with removal efficiency. Estimates of whole country product usage were comparable to total market estimates derived from sectorial market sales data with differences ranging from a factor 0.8 (for the Netherlands) to 5 (for the USA). The proposed approach is suitable where measured data on chemical emissions is missing and is applicable for use in risk assessments and chemical footprinting methods when applied to specific product categories., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

After use and disposal of chemical products, many types of polymer particles end up in the aquatic environment with potential toxic effects to primary producers like green algae. In this study, we have developed Quantitative Structure-Activity Relationships (QSARs) for a set of highly structural diverse polymers which are capable to estimate green algae growth inhibition (EC50). The model (N = 43, R 2  = 0.73, RMSE = 0.28) is a regression-based decision tree using one structural descriptor for each of three polymer classes separated based on charge. The QSAR is applicable to linear homo polymers as well as copolymers and does not require information on the size of the polymer particle or underlying core material. Highly branched polymers, non-nitrogen cationic polymers and polymeric surfactants are not included in the model and thus cannot be evaluated. The model works best for cationic and non-ionic polymers for which cellular adsorption, disruption of the cell wall and photosynthesis inhibition were the mechanisms of action. For anionic polymers, specific properties of the polymer and test characteristics need to be known for detailed assessment. The data and QSAR results for anionic polymers, when combined with molecular dynamics simulations indicated that nutrient depletion is likely the dominant mode of toxicity. Nutrient depletion in turn, is determined by the non-linear interplay between polymer charge density and backbone flexibility., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

It has been hypothesised that, if ingested, plastic debris could act as vector for the transfer of chemical contaminants from seawater to organisms, yet modelling suggest that, in the natural environment, chemical transfer would be negligible compared to other routes of uptake. However, to date, the models have not incorporated consideration of the role of gut surfactants, or the influence of pH or temperature on desorption, whilst experimental work has shown that these factors can enhance desorption of sorbed contaminants several fold. Here, we modelled the transfer of sorbed organic contaminants dichlorodiphenyltrichloroethane (DDT), phenanthrene (Phe) and bis-2-ethylhexyl phthalate (DEHP) from microscopic particles of polyvinylchloride (PVC) and polyethylene (PE) to a benthic invertebrate, a fish and a seabird using a one-compartment model OMEGA (Optimal Modelling for EcotoxicoloGical Applications) with different conditions of pH, temperature and gut surfactants. Environmental concentrations of contaminants at the bottom and the top of published ranges were considered, in combination with ingestion of either 1 or 5% by weight of plastic. For all organisms, the combined intake from food and water was the main route of exposure for Phe, DEHP and DDT with a negligible input from plastic. For the benthic invertebrate, predictions including the presence of contaminated plastic resulted in very small increases in the internal concentrations of DDT and DEHP, while the net change in the transfer of Phe was negligible. While there may be scenarios in which the presence of plastic makes a more important contribution, our modelling study suggests that ingestion of microplastic does not provide a quantitatively important additional pathway for the transfer of adsorbed chemicals from seawater to biota via the gut., (Copyright © 2016. Published by Elsevier Ltd.)

Polar bears (Ursus maritimus) currently receive much attention in the context of global climate change. However, there are other stressors that might threaten the viability of polar bear populations as well, such as exposure to anthropogenic pollutants. Lipophilic organic compounds bio-accumulate and bio-magnify in the food chain, leading to high concentrations at the level of top-predators. In Arctic wildlife, including the polar bear, various adverse health effects have been related to internal concentrations of commercially used anthropogenic chemicals like PCB and DDT. The extent to which these individual health effects are associated to population-level effects is, however, unknown. In this study we assembled data on adipose tissue concentrations of ∑PCB, ∑DDT, dieldrin and ∑PBDE in individual polar bears from peer-reviewed scientific literature. Data were available for 14 out of the 19 subpopulations. We found that internal concentrations of these contaminants exceed threshold values for adverse individual health effects in several subpopulations. In an exploratory regression analysis we identified a clear negative correlation between polar bear population density and sub-population specific contaminant concentrations in adipose tissue. The results suggest that adverse health effects of contaminants in individual polar bears may scale up to population-level consequences. Our study highlights the need to consider contaminant exposure along with other threats in polar bear population viability analyses., (Copyright © 2016 Elsevier Inc. All rights reserved.)

Because of different reported effects of parasitism on the accumulation of metals in fish, it is important to consider parasites while interpreting bioaccumulation data from biomonitoring programmes. Accordingly, the first step is to take parasitism into consideration when simulating metal bioaccumulation in the fish host under laboratory conditions. In the present study, the accumulation of metals in fish-parasite systems was simulated by a one-compartment toxicokinetic model and compared to uninfected conspecifics. As such, metal accumulation in fish was assumed to result from a balance of different uptake and loss processes depending on the infection status. The uptake by parasites was considered an efflux from the fish host, similar to elimination. Physiological rate constants for the uninfected fish were parameterised based on the covalent index and the species weight while the parameterisation for the infected fish was carried out based on the reported effects of parasites on the uptake kinetics of the fish host. The model was then validated for the system of the chub Squalius cephalus and the acanthocephalan Pomphorhynchus tereticollis following 36-day exposure to waterborne Pb. The dissolved concentration of Pb in the exposure tank water fluctuated during the exposure, ranging from 40 to 120 μg/L. Generally, the present study shows that the one-compartment model can be an effective method for simulating the accumulation of metals in fish, taking into account effects of parasitism. In particular, the predicted concentrations of Cu, Fe, Zn, and Pb in the uninfected chub as well as in the infected chub and the acanthocephalans were within one order of magnitude of the measurements. The variation in the absorption efficiency and the elimination rate constant of the uninfected chub resulted in variations of about one order of magnitude in the predicted concentrations of Pb. Inclusion of further assumptions for simulating metal accumulation in the infected chub led to variations of around two orders of magnitude in the predictions. Therefore, further research is required to reduce uncertainty while characterising and parameterising the model for infected fish., Competing Interests: The authors have declared that no competing interests exist.

The collapse of Atlantic salmon (Salmo salar) stocks throughout North-Western Europe is generally ascribed to large-scale river regulation, water pollution and over-fishing in the 19(th) and 20(th) century. However, other causes have rarely been quantified, especially those acting before the 19(th) century. By analysing historical fishery, market and tax statistics, independently confirmed by archaeozoological records, we demonstrate that populations declined by up to 90% during the transitional period between the Early Middle Ages (c. 450-900 AD) and Early Modern Times (c. 1600 AD). These dramatic declines coincided with improvements in watermill technology and their geographical expansion across Europe. Our extrapolations suggest that historical Atlantic salmon runs must have once been very abundant indeed. The historical perspective presented here contributes to a better understanding of the primary factors that led to major declines in salmon populations. Such understanding provides an essential basis for the effective ecological rehabilitation of freshwater ecosystems.

Methods to quantify the vulnerability of species to extinction are typically limited by the availability of species-specific input data pertaining to life-history characteristics and population dynamics. This lack of data hampers global biodiversity assessments and conservation planning. Here, we developed a new framework that systematically quantifies extinction risk based on allometric relationships between various wildlife demographic parameters and body size. These allometric relationships have a solid theoretical and ecological foundation. Extinction risk indicators included are (1) the probability of extinction, (2) the mean time to extinction, and (3) the critical patch size. We applied our framework to assess the global extinction vulnerability of terrestrial carnivorous and non-carnivorous birds and mammals. Irrespective of the indicator used, large-bodied species were found to be more vulnerable to extinction than their smaller counterparts. The patterns with body size were confirmed for all species groups by a comparison with IUCN data on the proportion of extant threatened species: the models correctly predicted a multimodal distribution with body size for carnivorous birds and a monotonic distribution for mammals and non-carnivorous birds. Carnivorous mammals were found to have higher extinction risks than non-carnivores, while birds were more prone to extinction than mammals. These results are explained by the allometric relationships, predicting the vulnerable species groups to have lower intrinsic population growth rates, smaller population sizes, lower carrying capacities, or larger dispersal distances, which, in turn, increase the importance of losses due to environmental stochastic effects and dispersal activities. Our study is the first to integrate population viability analysis and allometry into a novel, process-based framework that is able to quantify extinction risk of a large number of species without requiring data-intensive, species-specific information. The framework facilitates the estimation of extinction vulnerabilities of data-deficient species. It may be applied to forecast extinction vulnerability in response to a changing environment, by incorporating quantitative relationships between wildlife demographic parameters and environmental drivers like habitat alteration, climate change, or hunting.

Quantitative structure-activity relationships (QSARs) were developed to predict the in vitro clearance (CLINT) of xenobiotics metabolised in human hepatocytes (118 compounds) and microsomes (115 compounds). Clearance values were gathered from the scientific literature and multiple linear models were built and validated selecting at most 6 predictors from a pool of over 2000 potential molecular descriptors. For the hepatocytes QSAR, the explained variance (Radj(2)) was 67% and the predictive ability (Rext(2)) was 62%. For the microsomes QSAR, Radj(2) was 50% and Rext(2) 30%. For both liver assays, the most important descriptor relates to electronic properties of the compound. Functional groups of fragments were useful to identify specific compounds that have a deviating reaction rate compared to the others, such as polychlorobiphenyls (PCBs) and organic amides which were poorly metabolised by hepatocytes and microsomes, respectively. For hepatocytes, clearance was predominantly determined by electronic characteristics, while size and shape characteristics were less important and partitioning properties were absent. This may suggest that uptake across the membrane and enzyme binding are not rate-limiting steps. Particularly for hepatocytes the QSAR statistics are encouraging, allowing application of the outcomes in in vitro to in vivo extrapolation., (Copyright © 2016 Elsevier B.V. All rights reserved.)

There are several studies on bioaccumulation and biomagnification of nonylphenol (NP) and its ethoxylates (NPEOs), but their toxico-kinetic mechanisms remain unclear. In the present investigation, we explored the accumulation of NP and NPEOs in estuarine-marine food chains with a bioaccumulation model comprising five trophic levels. Using this model, we estimated uptake and elimination rate constants for NPEOs based on the organisms' weight and lipid content and the chemicals' Kow. Further, we calculated accumulation factors for NP and NPEOs, including biota-sediment accumulation factors (BSAF) and biomagnification factors (BMF), and compared these to independent field measurements collected in the Western Scheldt estuary in The Netherlands and field data reported in the literature. The estimated BSAF values for NP and total NPEOs were below 1 for all trophic levels. The estimated BMF values were around 1 for all trophic levels except for the highest level (carnivorous mammals and birds). For this trophic level, the estimated BMF value varied between 0.1 and 2.4, depending on the biotransformation capacity. For all trophic levels, except primary producers, the accumulation estimates that accounted for biotransformation of NPEOs into NP were closer to the field data than model estimates that did not include biotransformation, indicating that NP formation by biotransformation of NPEOs might occur in organisms., (Copyright © 2015 Elsevier Ltd. All rights reserved.)

Bioinvasions are a major cause of biodiversity and ecosystem changes. The rapid range expansion of the invasive quagga mussel (Dreissena rostriformis bugensis) causing a dominance shift from zebra mussels (Dreissena polymorpha) to quagga mussels, may alter the risk of secondary poisoning to predators. Mussel samples were collected from various water bodies in the Netherlands, divided into size classes, and analysed for metal concentrations. Concentrations of nickel and copper in quagga mussels were significantly lower than in zebra mussels overall. In lakes, quagga mussels contained significantly higher concentrations of aluminium, iron and lead yet significantly lower concentrations of zinc66, cadmium111, copper, nickel, cobalt and molybdenum than zebra mussels. In the river water type quagga mussel soft tissues contained significantly lower concentrations of zinc66. Our results suggest that a dominance shift from zebra to quagga mussels may reduce metal exposure of predator species., (Copyright © 2015 Elsevier Ltd. All rights reserved.)

Eutrophication is a key water quality issue triggered by increasing nitrogen (N) and phosphorus (P) levels and potentially posing risks to freshwater biota. We predicted the probability that an invertebrate species within a community assemblage becomes absent due to nutrient stress as the ecological risk (ER) for European lakes and streams subjected to N and P pollution from 1985 to 2011. The ER was calculated as a function of species-specific tolerances to NO3(-) and total P concentrations and water quality monitoring data. Lake and stream ER averaged 50% in the last monitored year (i.e. 2011) and we observed a decrease by 22% and 38% in lake and stream ER (respectively) of river basins since 1985. Additionally, the ER from N stress surpassed that of P in both freshwater systems. The ER can be applied to identify river basins most subjected to eutrophication risks and the main drivers of impacts., (Copyright © 2015 Elsevier Ltd. All rights reserved.)

Metal accumulation in roots was modelled with WHAM VII using humic acid (HA) as a surrogate for root surface. Metal accumulation was simulated as a function of computed metal binding to HA, with a correction term (E(HA)) to account for the differences in binding site density between HA and root surface. The approach was able to model metal accumulation in roots to within one order of magnitude for 95% of the data points. Total concentrations of Mn in roots of Vigna unguiculata, total concentrations of Ni, Zn, Cu and Cd in roots of Pisum sativum, as well as internalized concentrations of Cd, Ni, Pb and Zn in roots of Lolium perenne, were significantly correlated to the computed metal binding to HA. The method was less successful at modelling metal accumulation at low concentrations and in soil experiments. Measured concentrations of Cu internalized in L. perenne roots were not related to Cu binding to HA modelled and deviated from the predictions by over one order of magnitude. The results indicate that metal uptake by roots may under certain conditions be influenced by conditional physiological processes that cannot simulated by geochemical equilibrium. Processes occurring in chronic exposure of plants grown in soil to metals at low concentrations complicate the relationship between computed metal binding to HA and measured metal accumulation in roots., (Copyright © 2014 Elsevier Ltd. All rights reserved.)

Quantitative structure-activity relationships (QSARs) were developed to predict the Michaelis-Menten constant (Km) and the maximum reaction rate (Vmax) of xenobiotics metabolised by four enzyme classes in mammalian livers: alcohol dehydrogenase (ADH), aldehyde dehydrogenase (ALDH), flavin-containing monooxygenase (FMO), and cytochrome P450 (CYP). Metabolic constants were gathered from the literature and a genetic algorithm was employed to select at most six predictors from a pool of over 2000 potential molecular descriptors using two-thirds of the xenobiotics in each enzyme class. The resulting multiple linear models were cross-validated using the remaining one-third of the compounds. The explained variances (R(2)adj) of the QSARs were between 50% and 80% and the predictive abilities (R(2)ext) between 50% and 60%, except for the Vmax QSAR of FMO with both R(2)adj and R(2)ext less than 30%. The Vmax values of FMO were independent of substrate chemical structure because the rate-limiting step of its catalytic cycle occurs before compound oxidation. For the other enzymes, Vmax was predominantly determined by functional groups or fragments and electronic properties because of the strong and chemical-specific interactions involved in the metabolic reactions. The most relevant predictors for Km were functional groups or fragments for the enzymes metabolising specific compounds (ADH, ALDH and FMO) and size and shape properties for CYP, likely because of the broad substrate specificity of CYP enzymes. The present study can be helpful to predict the Km and Vmax of four important oxidising enzymes in mammals and better understand the underlying principles of chemical transformation by liver enzymes., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Seagrass beds are highly productive coastal ecosystems providing a large array of ecosystem services including fisheries and carbon sequestration. As seagrasses are known to be highly sensitive to anthropogenic forcing, we evaluated the use of trace metal concentrations in seagrasses as bioindicators for trace metal pollution of coastal regions at both global and local scale. We carried out a meta-analysis based on literature data to provide a global benchmark list for trace metal accumulation in seagrasses, which was lacking in literature. We subsequently carried out a case study at the Caribbean islands of Curaçao and Bonaire to test for local-scale differences in trace metal concentrations in seagrasses, and internal metal allocation. The benchmark and local study show that trace metal concentrations in seagrass leaves, regardless of the species, can vary over a 100-1000-fold range, and are related to the level of anthropogenic pressure, making seagrasses highly valuable indicators., (Copyright © 2014 Elsevier Ltd. All rights reserved.)

Most toxicokinetic models consider passive diffusion as the only mechanism when modeling the oral uptake of chemicals. However, the overall uptake of nutrients and xenobiotics, such as pharmaceuticals and environmental pollutants, can be increased by influx transport proteins. We incorporated carrier-mediated transport into a one-compartment toxicokinetic model originally developed for passive diffusion only. The predictions were compared with measured oral uptake efficiencies of nutrients and pharmaceuticals, i.e. the fraction of the chemical reaching systemic circulation. Including carrier-mediated uptake improved model predictions for hydrophilic nutrients (RMSE=10% vs. 56%, Coefficient of Efficiency CoE=0.5 vs. -9.6) and for pharmaceuticals (RMSE=21% vs. 28% and CoE=-0.4 vs. -1.1). However, the negative CoE for pharmaceuticals indicates that further improvements are needed. Most important in this respect is a more accurate estimation of vMAX and KM as well as the determination of the amount of expressed and functional transport proteins both in vivo and in vitro., (Copyright © 2014 Elsevier B.V. All rights reserved.)

It is unknown whether metal absorption efficiencies in terrestrial soft-bodied species can be predicted with the same metal properties as for aquatic species. Here, we developed models for metal absorption efficiency from the dissolved phase for terrestrial worms and several aquatic species, based on 23 metal physicochemical properties. For the worms, the absorption efficiency was successfully related to 7 properties, and is best predicted with the ionic potential. Different properties (8 in total) were found to be statistically significant in regressions predicting metal absorption in aquatic species, with the covalent index being the best predictor. It is hypothesized that metal absorption by soft-bodied species in soil systems is influenced by the rate of metal supply to the membrane, while in aquatic systems accumulation is solely determined by metal affinity to membrane bound transport proteins. Our results imply that developing predictive terrestrial bioaccumulation and toxicity models for metals must consider metal interactions with soil solids. This may include desorption of a cation bound to soil solids through ion exchange, or metal release from soil surfaces involving breaking of metal-oxygen bonds., (Copyright © 2014 Elsevier Ltd. All rights reserved.)

Organisms are simultaneously exposed to various stressors, including parasites and pollutants, that may interact with each other. Research on the accumulation of organic compounds in host-parasite systems is scant compared to studies on parasite-metal interactions and mainly focuses on intestinal endoparasites. We reviewed factors that determine the accumulation of persistent organic pollutants (POPs) in host-parasite systems. The wet/dry weight-based concentration of POPs in these parasites is usually lower than that in host tissues because of lower lipid contents in the parasites. However, the fractionation of the pollutants into parasites and their hosts may vary, depending on developmental stages in the life cycle of the parasites. Developmental stages determine the trophic relationship and the taxon of the parasite in the host-parasite systems because of different feeding strategies between the stages. Lipid-corrected concentrations of organic chemicals in the host are usually higher than those in the endoparasites studied. This phenomenon is attributed to a number of physiological and behavioural processes, such as feeding selectivity and strategy and excretion. Moreover, no significant relationship was found between the accumulation factor (i.e. the ratio between the lipid-corrected concentrations in parasites and in their hosts) for polychlorinated biphenyls and either hydrophobicity or molecular size. At the intermediate hydrophobicity, larger and more lipophilic compounds are accumulated at higher levels in both parasites and the host than smaller and less lipophilic compounds. The bioaccumulation of POPs in parasites is affected by some other abiotic, e.g. temperature, and biotic factors, e.g. the number of host species infected by parasites., (Copyright © 2014 Elsevier Ltd. All rights reserved.)

While variable sensitivity of model species to common toxicants has been addressed in previous studies, a systematic analysis of inter-species variability for different test types, modes of action and species is as of yet lacking. Hence, the aim of the present study was to identify similarities and differences in contaminant levels affecting cold-blooded and warm-blooded species administered via different routes. To that end, data on lethal water concentrations LC50, tissue residues LR50 and oral doses LD50 were collected from databases, each representing the largest of its kind. LC50 data were multiplied by a bioconcentration factor (BCF) to convert them to internal concentrations that allow for comparison among species. For each endpoint data set, we calculated the mean and standard deviation of species' lethal level per compound. Next, the means and standard deviations were averaged by mode of action. Both the means and standard deviations calculated depended on the number of species tested, which is at odds with quality standard setting procedures. Means calculated from (BCF) LC50, LR50 and LD50 were largely similar, suggesting that different administration routes roughly yield similar internal levels. Levels for compounds interfering biochemically with elementary life processes were about one order of magnitude below that of narcotics disturbing membranes, and neurotoxic pesticides and dioxins induced death in even lower amounts. Standard deviations for LD50 data were similar across modes of action, while variability of LC50 values was lower for narcotics than for substances with a specific mode of action. The study indicates several directions to go for efficient use of available data in risk assessment and reduction of species testing., (Copyright © 2013 Elsevier Inc. All rights reserved.)

Since chemicals' ecotoxic effects depend for most soil species on the dissolved concentration in pore water, the equilibrium partitioning (EP) method is generally used to estimate hazardous concentrations (HC50) in the soil from aquatic toxicity tests. The present study analyzes the statistical uncertainty in terrestrial HC50s derived by the EP-method. For 47 organic chemicals, we compared freshwater HC50s derived from standard aquatic ecotoxicity tests with porewater HC50s derived from terrestrial ecotoxicity tests. Statistical uncertainty in the HC50s due to limited species sample size and in organic carbon-water partitioning coefficients due to predictive error was treated with probability distributions propagated by Monte Carlo simulations. Particularly for specifically acting chemicals, it is very important to base the HC50 on a representative sample of species, composed of both target and non-target species. For most chemical groups, porewater HC50 values were approximately a factor of 3 higher than freshwater HC50 values. The ratio of the porewater HC50/freshwater HC50 was typically 3.0 for narcotic chemicals (2.8 for nonpolar and 3.4 for polar narcotics), 0.8 for reactive chemicals, 2.9 for neurotoxic chemicals (4.3 for AChE agents and 0.1 for the cyclodiene type), and 2.5 for herbicides-fungicides. However, the statistical uncertainty associated with this ratio was large (typically 2.3 orders of magnitude). For 81% of the organic chemicals studied, there was no statistical difference between the hazardous concentration of aquatic and terrestrial species. We conclude that possible systematic deviations between the HC50s of aquatic and terrestrial species appear to be less prominent than the overall statistical uncertainty., (Copyright © 2013 Elsevier Ltd. All rights reserved.)

Metal toxicity to lettuce Lactuca sativa was determined following mixture exposure based on the concepts of concentration addition (CA) and response addition (RA). On the basis of conventional models assuming no interaction between mixture components, Ag(+) was the most toxic, followed by Cu(2+) and Zn(2+). Furthermore, ion-ion interactions were included in quantitatively estimating toxicity of interactive mixtures of Cu(2+)-Zn(2+) and Cu(2+)-Ag(+) by linearly expanding the CA and RA models. About 80-92% of the variability in the root growth could be explained by this approach. Estimates by the extended models indicate significant alleviative effects of Zn(2+) on Cu(2+) toxicity whereas Cu(2+) did not significantly affect Zn(2+) toxicity. According to the extended CA model, Cu(2+) significantly reduced Ag(+) toxicity while Ag(+) enhanced Cu(2+) toxicity. Similar effects were not found by the extended RA model. These interactions might result from their individual uptake mechanisms and toxic actions as published in literature., (Copyright © 2013 Elsevier Ltd. All rights reserved.)

This study estimates the potential losses of vascular plant species richness due to terrestrial acidification for different world's biomes. We used empirical occurrence data of 2409 species from 140 studies and estimated the relative species richness - pH response curves using logistic regressions. The regressions were then used to quantify the fraction of species that are potentially lost due to soil pH changes. Although we found considerable variability within biomes, out results show that the pH at which species richness was maximized was found to be the lowest in (sub)tropical forests (pH = 4.1) and the highest in deserts (pH = 7.4). We also found that (sub)tropical moist forests are highly sensitive to decreases of in soil pH below 4.1. This study can be coupled with existing atmospheric deposition models to quantify the risk of species richness loss following soil acidification., (Copyright © 2012 Elsevier Ltd. All rights reserved.)

Relative metal-ligand complex stability is predicted by evaluating the relationships between physicochemical properties of metal ions and their experimental biotic and abiotic binding constants, K. Linear regression analysis showed that the softness index (σ(p)) and the covalent index (χ(2)(m) r) were especially useful in model construction for rainbow trout (Oncorhynchus mykiss), fathead minnows (Pimephales promelas) and crustaceansaquatic (Daphnia magna) based on RMSE and F-ratio criterion (F(observed)/F(critical) of ≥4). The absolute value of the log of the first hydrolysis constant |logK(OH)| correlated best with logK values for barley (R(2)=0.74, p=0.02) and earthworm (R(2)=0.82, p=0.01). In contrast, the ionic index Z(2)/r explained most of the variability of logK values for the two clays kaolinite and montmorillonite, while |logK(OH)| was a better predictor of the generic NICA-Donnan parameters for HA and FA (0.67

Using canonical correspondence analysis (CCA), relationships were investigated between plant species composition and flooding characteristics, heavy metal contamination and soil properties in a lowland floodplain of the Rhine River. Floodplain elevation and yearly average flooding duration turned out to be more important for explaining variation in plant species composition than soil heavy metal contamination. Nevertheless, plant species richness and diversity showed a significant decrease with the level of contamination. As single heavy metal concentrations seemed mostly too low for causing phytotoxic effects in plants, this trend is possibly explained by additive effects of multiple contaminants or by the concomitant influences of contamination and non-chemical stressors like flooding. These results suggest that impacts of soil contamination on plants in floodplains could be larger than expected from mere soil concentrations. In general, these findings emphasize the relevance of analyzing effects of toxic substances in concert with the effects of other relevant stressors., (Copyright © 2010 Elsevier Ltd. All rights reserved.)

A model was developed for gaseous plant-air exchange of semi-volatile organic compounds. Based on previous soil-plant modelling, uptake and elimination kinetics were scaled as a function of plant mass and octanol-air partition ratios. Exchange of chemicals was assumed to be limited by resistances encountered during diffusion through a laminar boundary layer of air and permeation through the cuticle of the leaf. The uptake rate constant increased and the elimination rate constant decreased with the octanol-air partition ratio both apparently levelling off at high values. Differences in kinetics between species could be explained by their masses. Validation on independent data showed that bio-concentration factors of PCBs, chlorobenzenes and other chemicals were predicted well by the model. For pesticides, polycyclic aromatic hydrocarbons and dioxins deviations occurred.

The scaling of reproductive parameters to body size is important for understanding ecological and evolutionary patterns. Here, we derived allometric relationships for the number and mass of seeds, eggs and neonates from an existing model on population production. In a separate meta-analysis, we collected 79 empirical regressions on offspring mass and number covering different taxa and various habitats. The literature review served as a validation of the model, whereas, vice versa, consistency of isolated regressions with each other and related ecological quantities was checked with the model. The total offspring mass delivered in a reproductive event scaled to adult size with slopes in the range of about 3/4 to 1. Exponents for individual seed, egg and neonate mass varied around 1/2 for most heterotherms and between 3/4 and 1 for most homeotherms. The scaling of the progeny number released in a sowing, clutch or litter was opposite to that of their size. The linear regressions fitted into a triangular envelope where maximum offspring mass is limited by the size of the adult. Minimum seed and egg size scaled with weight exponents of approximately 0 up to 1/4. These patterns can be explained by the influence of parents on the fate of their offspring, covering the continuum of r-strategists (pelagic-aquatic, arial, most invertebrates, heterotherms) and K-strategists (littoral-terrestrial, some invertebrates, homeotherms).

The environmentally persistent perfluorooctane sulfonate (PFOS) is a perfluoroalkylated acid (PFA), which has been found to accumulate and biomagnify through food webs all over the world. In the present investigation, the accumulation kinetics of PFOS was explored using the bioaccumulation model OMEGA. As accumulation behavior of PFOS may show similarities to fatty acids as well as to neutral organic compounds, different modeling approaches were used. Accumulation kinetics of PFOS was modeled similar to (1) moderately and (2) highly hydrophobic compounds, (3) metals and (4) as a combination of hydrophobic compounds and metals. Modeled elimination and uptake rate constants were compared to empirical rate constants from literature. Subsequently, model predictions were compared to field-based biota-suspended solids accumulation ratios (BSAF) in the estuarine food chain of the Western Scheldt, The Netherlands. Results show that uptake of PFOS is comparable to moderately hydrophobic compounds and elimination is best described by elimination kinetics of metals. These observations indicate that the accumulation behavior of PFOS is comparable to that of short and medium chained fatty acids.

Soil metal concentrations, inundation characteristics and abundances of 14 arthropod taxa were investigated in a moderately contaminated lowland floodplain along the Rhine River and compared to the hinterland. Internal metal concentrations were determined for the orders of Coleoptera (beetles) and Araneida (spiders) and were related to soil concentrations. The floodplain was characterized by larger arthropod abundance than the hinterland, in spite of recurrent inundations and higher soil metal concentrations. Most arthropod taxa showed increasing abundance with decreasing distance to the river channel and increasing average inundation duration. For Cd, Cu, Pb and Zn, significant relations were found between arthropod concentrations and concentrations in soil. Significant relations were few but positive, indicating that increasing soil concentrations result in increasing body burdens in arthropods. For arthropod-eating vertebrates, these results might imply that larger prey availability in the floodplain coincides with higher metal concentrations in prey, possibly leading to increased exposure to metal contamination.

Background: Living soil invertebrates provide a universal currency for quality that integrates physical and chemical variables with biogeography as the invertebrates reflect their habitat and most ecological changes occurring therein. The specific goal was the identification of "reference" states for soil sustainability and ecosystem functioning in grazed vs. ungrazed sites., Methodology/principal Findings: Bacterial cells were counted by fluorescent staining and combined direct microscopy and automatic image analysis; invertebrates (nematodes, mites, insects, oligochaetes) were sampled and their body size measured individually to allow allometric scaling. Numerical allometry analyses food webs by a direct comparison of weight averages of components and thus might characterize the detrital soil food webs of our 135 sites regardless of taxonomy. Sharp differences in the frequency distributions are shown. Overall higher biomasses of invertebrates occur in grasslands, and all larger soil organisms differed remarkably., Conclusions/significance: Strong statistical evidence supports a hypothesis explaining from an allometric perspective how the faunal biomass distribution and the energetic flux are affected by livestock, nutrient availability and land use. Our aim is to propose faunal biomass flux and biomass distribution as quantitative descriptors of soil community composition and function, and to illustrate the application of these allometric indicators to soil systems.