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Historically, polymers have been excluded from registration and evaluation under the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) program, the European chemical management program. Recently, interest has increased to include polymers. A tiered registration system has been envisioned and would begin with classes of polymers of greater interest based on certain properties. Cationic polymers are one such class. There is a pressing need to understand the quality and limitations of historical cationic polymer studies and to identify key sources of uncertainty in environmental hazard assessments so we can move toward scientifically robust analyses. To that end, we performed a critical review of the existing cationic polymer environmental effects literature to evaluate polymer characterization and test methodologies to understand how these parameters may affect test interpretation. The relationship between physicochemical parameters, acute and chronic toxicity, and relative trophic level sensitivity were explored. To advance our understanding of the environmental hazard and subsequent risk characterization of cationic polymers, there is a clear need for a consistent testing approach as many polymers are characterized as difficult-to-test substances. Experimental parameters such as dissolved organic carbon and solution renewal approaches can alter cationic polymer bioavailability and toxicity. It is recommended that OECD TG 23 "Aqueous-Phase Aquatic Toxicity Testing of Difficult Test Substances" testing considerations be applied when conducting environmental toxicity assays with cationic polymers. Integr Environ Assess Manag 2022;00:1-14. © 2021 SETAC.

Armed conflicts have, in addition to severe impacts on human lives and infrastructure, also impacts on the environment, which needs to be assessed and documented. On September the 26th 2022, unknown perpetrators deliberately ruptured the two gas pipelines Nord Stream 1 and 2 with four coordinated explosions near a major chemical munition dump site near the Danish island of Bornholm in the Baltic Sea. While the massive release of natural gas into atmosphere raised serious concerns for climate, this paper assesses the overlooked direct impact of this sabotage on marine ecosystem. Seals and porpoises within a radius of four km would be at high risk of being killed by the shockwave, while temporary impact on hearing would be expected up to 50 km away. As the Baltic Proper population of harbour porpoises (Phocoena phocoena) is critically endangered, the loss or serious injury of even a single individual is considered a significant impact on the population. The rupture resulted in the resuspension of 250.000 metric tons of heavily contaminated sediment from deep-sea sedimentary basin for over a week, resulting in unacceptable risks towards fish and other biota in 11 km3 water for more than a month.

To remain relevant in the green transition, companies are beginning to voluntarily account for the exchange of emissions in their supply chain transactions and using the resulting greenhouse gas inventories for climate resilient decision support. Market advantages of sustainability and transparency see a shift from internal decision support tools to external communication tools which potentially expose companies to the risk of uncovering greenwashing if claims are not supported by transparent data, sound modelling, and a climate just emissions inventory, which considers external impacts connected to the production system. The different methods and standards in place for such greenhouse gas inventories, despite all referring to the ISO life cycle analysis standards and guidelines, present mixed signals and leave room for different interpretations, that may ultimately lead to cascading greenwashing, misleading results, and false successes. The new GHG Protocol Land Sector and Removals Guidance draft addresses this in part. With the GHG Protocol moving into revision periods, we identify gaps that present barriers to companies, or allow for interpretations that goes against the intentions of reporting GHG emissions related to an activity or organisation. The literature agrees that not rectifying these subtle-ties present counterproductive decision support for the green transition’s overall goal: to reduce global emissions.

Cationic polymer (CP) ecotoxicity is important to understand and investigate as they are widely used in industrial and consumer applications and have shown toxic effects in some aquatic organisms. CPs are identified as “polymers of concern” and are to be prioritized in upcoming regulatory reviews, (e.g., REACH). Algae have generally been found to be the most sensitive trophic level to CP. This study aimed at elucidating the magnitude of cationic polyquaternium toxicity towards algae and to understand key toxicological drivers. A suite of polyquaterniums with varying charge density (charged nitrogen moieties) and molecular weight were selected. Highly charged polyquaternium-6 and -16 were toxic towards the freshwater green microalgae Raphidocelis subcapitata with ErC50-values ranging between 0.12 and 0.41 mg/L. Lower charge density polyquaternium-10 materials had much lower toxicity with ErC50 > 200 mg/L, suggesting that charge density is an important driver of algal toxicity. These levels of toxicity were in line with historic CP data in literature. Algal agglomeration was observed in all tests but was not linked with impacts on algal growth rate. However, agglomeration can pose challenges in the technical conduct of tests and can impair interpretation of results. The toxicity mitigation potential of humic acid was also explored. The addition of 2–20 mg/L humic acid completely mitigated PQ6 and PQ16 toxicity at concentrations higher than clean water ErC50-values. CP toxicity mitigation has also been observed in fish and invertebrate tests, suggesting that CP mitigation should be accounted for in all trophic levels within an environmental safety framework.

Cationic polymers are considered by the scientific and regulatory communities as a group of greater interest amongst the polymers in commerce. As a category, relatively little hazard information is available in the public literature. Very few examples exist of published, high-quality polymer characterization and quantification of exposure. In the present study we describe a series of fish embryo toxicity (FET) and fish gill cytotoxicity assays used to establish a baseline understanding of several representative polyquaternium categories (PQ-6, PQ-10, PQ-16) in animal alternative models, accompanied by high-quality analytical characterization. Materials were chosen to encompass a range of molecular weights and charge densities to determine the influence of test material characteristics on toxicity. Both chorionated and dechorionated FET assays were generally similar to published acute fish toxicity data. Toxicity was correlated with cationic polymer charge density, and not with molecular weight, and was a combination of physical effects and likely toxicity at the site of action. Toxicity could be ameliorated by humic acid in a dose-dependent manner. Fish gill cytotoxicity results were orders of magnitude less sensitive than FET test responses. Environ Toxicol Chem 2022;41:2259-2272. © 2022 SETAC.

The use of active pharmaceutical ingredients (APIs) and personal care products (PCPs) is growing day by day all over the world. Thus, these materials have appeared as contaminants of emerging concern (CEC) responsible for hazards and toxicity towards aquatic and terrestrial living systems as well as to humans. Regulatory agencies from all over the world have formulated multiple rules, guidelines and regulations for the risk assessment of pharmaceuticals and PCPs (PPCPs) to the ecosystem. As the generation of a huge amount of experimental data is time consuming and costly, and also requires sacrifice of a large number of animals, computational modeling or in silico approaches are proving to be an efficient technique for not only risk assessment, but also for risk management and data gap filling. The present review deals with the critical assessment of the hazardous potential of PPCPs in the environment. The importance of in silico modeling approaches for the environmental toxicity endpoints to diverse organisms covering all compartments of taxonomy, details of the most commonly employed endpoints, ecotoxicity databases and expert systems as rapid screening tools are discussed meticulously with complete mechanistic interpretations of in silico models reported over the years.

Adaptation to climate change poses two recognized significant types of risks to the private sector; (1) physical risks and (2) transitional risks. As markets respond to climate-related policies and shifting demands from customers and investors, opportunities as well as risks are presented. A very recent and important policy development is the European Green Deal suggesting the EU to reduce its emissions from 40 to 55% by 2030, and aiming to enable European countries to meet their Paris Agreement targets. The shift required for this transition highlights the challenges in terms of adapting business models and decision-making tools, while also providing opportunities for innovation and development in the private sector. In order to reach Paris Agreement goals, science-based targets need to be adopted to measure and manage emissions, specifically focussing on Scope 3 emissions embedded in the value chain in the private sector. Methods and guidances are considered, with the ultimate goal being a harmonized methodology to create a detailed emissions inventory and risk disclosure of a company’s operations. It is suggested that Environmentally Extended Input–Output models initially be used as a screening tool, in order to identify emission dense sectors. Process-based LCA inventory data, collected through collaboration and transparency throughout the value chain, can then be applied to increase the resolution of the decision-making tool.

The present study aimed to investigate the persistence and existence of chemical warfare agents (CWAs) and related dissipation products in the environment of Sardasht area, Iran. Three types of environmental samples including water, soil, and native local plant materials were collected and analyzed. Gas chromatography-mass spectrometry in the electron impact ionization mode has been developed for the separation, screening, identification, and qualification of chemicals after the sample preparation methods. The initial results revealed that no trace of related compounds or CWAs was detected in the soil and water samples. However, trace amounts of some degradation products of blistering agents like mustard gas (HD) and lewisite were found in a tree wood from a house subjected to chemical attack as well as in barley samples (a mixture of leaves and root) collected from an agricultural field in the area indicating chronic low exposure to the environment and people. In order to validate the applied extraction procedures, ethylene glycol was spiked to some of the samples including groundwater, surface soil, grape, and alfalfa plants. All the recoveries were in the range of 83.6–107.4% with the relative standard deviations varying from 4.9% to 12.4% (n = 3) successfully. Graphical abstract: [Figure not available: see fulltext.]

The principles of green chemistry (GC) can be comprehensively implemented in green synthesis of pharmaceuticals by choosing no solvents or green solvents (preferably water), alternative reaction media, and consideration of one-pot synthesis, multicomponent reactions (MCRs), continuous processing, and process intensification approaches for atom economy and final waste reduction. The GC's execution in green synthesis can be performed using a holistic design of the active pharmaceutical ingredient's (API) life cycle, minimizing hazards and pollution, and capitalizing the resource efficiency in the synthesis technique. Thus, the presented review accounts for the comprehensive exploration of GC's principles and metrics, an appropriate implication of those ideas in each step of the reaction schemes, from raw material to an intermediate to the final product's synthesis, and the final execution of the synthesis into scalable industry-based production. For real-life examples, we have discussed the synthesis of a series of established generic pharmaceuticals, starting with the raw materials, and the intermediates of the corresponding pharmaceuticals. Researchers and industries have thoughtfully instigated a green synthesis process to control the atom economy and waste reduction to protect the environment. We have extensively discussed significant reactions relevant for green synthesis, one-pot cascade synthesis, MCRs, continuous processing, and process intensification, which may contribute to the future of green and sustainable synthesis of APIs.

The battlefield of Verdun has seen some of the heaviest shelling in the history of mankind. This site as well as clean-up facilities in Germany may constitute contamination hot-spots and point-sources with leaking to groundwater. This study collected existing toxicological and ecotoxicological data on mustard gas degradation products, together with physical - chemical properties of listed compounds. It also provides quantities of these products measured in the groundwater of France, Germany and the pore water of the Baltic Sea. We indicate a deficiency of information on the toxicity of 1-oxa-4,5-dithiepane and 1,2,5 - trithiepane. In the groundwater of the German city of Munster 1-oxa-4,5-dithiepane was measured up to 250 µg/L, thus exceeding safe levels. Ecotoxicological studies classify this compound as toxic to aquatic organisms. 1,2,5-trithiepane is not a persistent compound. It was measured, however, in the groundwater at 1 µg/L level. This suggests that it could be formed from an active source of mustard gas. Considering the lack of toxicological data and the uncertainty about the amount of munition deposits, we suggest that research into the toxicity and exposure of, 1-oxa-4,5-dithiepane and 1,2,5 - trithiepane is needed for sites of concern.

The present study aimed to was to investigate the persistence and existence of chemical warfare agents (CWAs) and related dissipation products in the environment. The study area is Sardasht district located in the western borderline of Iran and Iraq in which was subjected to attack with chemical weapons in July 1987 during the Iran-Iraq war. Three types of environmental samples including water, soil and native local plant materials were collected and analyzed. Gas chromatography-mass spectrometry in the electron impact ionization mode has been developed for the separation, screening, identification and qualification of chemicals after the sample preparation methods. In order to validate the applied extraction procedures, ethylene glycol was spiked to some of the samples including groundwater, surface soil, grape and alfalfa plants. All the recoveries were in the range of 83.6–107.4% with the relative standard deviations varying from 4.9–12.4% (n = 3) successfully. The initial results revealed that no trace of related compounds or CWAs was detected in the soil and water samples. However, trace amounts of some degradation products of blistering agents like Mustard gas (HD) and Lewisite were found in a tree wood from a house subjected to chemical attack as well as in barley samples (a mixture of leaves and root) collected from an agricultural field in the area indicating chronic low exposure to the environment and people.

With the Paris Agreement, countries are obliged to report greenhouse gas (GHG) emission reductions, which will ensure that the global temperature increase is maintained well below 2 ◦ C. The parties will report their nationally determined contributions (NDCs) in terms of plans and progress towards these targets during the postponed COP26 (Conference of the Parties under the UNFCCC) in Glasgow in November 2021. These commitments, however, do not take significant portions of the consumption-related emissions related to countries imports into account. Similarly, the majority of companies that report their emissions to CDP (Formerly Carbon Disclosure Project) also do not account for their embodied value-chain-related emissions. Municipalities, on the path towards carbon neutrality in accordance with the methods outlined by C40, also do not include imported and embodied CO 2 in their total emission tallies. So, who is responsible for these emissions—the producer or the consumer? How can we ensure that the NDCs, municipalities’ and companies’ reduction targets share the responsibility of the emissions in the value chain, thus ensuring that targets and plans become sustainable, climate fair, and just in global value chains? Today the responsibility lays with the producer, which is not sustainable. We have the outline for the tools needed to quantify and transparently share the responsibility between producers and consumers at corporate, municipal and national levels based on an improved understanding of the attendant sources, causes, flows and risks of GHG emissions globally. Hybrid life cycle analysis/environmentally extended input–output (LCA/EEIO) models can for example be further developed. This will, in the end, enable everyday consumption to support a more sustainable, green and low carbon transition of our economy.

Highlights • Acute aquatic toxicity of the arsenic-based chemical warfare agents (CWA) was investigated. • Results from standard OECD D. magna tests serve as a new risk categorization tool. • Sea-dumped PDCA, Lewisite, Clark I and Adamsite remain very toxic in water. Sea dumping of chemical warfare (CW) took place worldwide during the 20th century. Submerged CW included metal bombs and casings that have been exposed for 50–100 years of corrosion and are now known to be leaking. Therefore, the arsenic-based chemical warfare agents (CWAs), pose a potential threat to the marine ecosystems. The aim of this research was to support a need for real-data measurements for accurate risk assessments and categorization of threats originating from submerged CWAs. This has been achieved by providing a broad insight into arsenic-based CWAs acute toxicity in aquatic ecosystems. Standard tests were performed to provide a solid foundation for acute aquatic toxicity threshold estimations of CWA: Lewisite, Adamsite, Clark I, phenyldichloroarsine (PDCA), CWA-related compounds: TPA, arsenic trichloride and four arsenic-based CWA degradation products. Despite their low solubility, during the 48 h exposure, all CWA caused highly negative effects on Daphnia magna. PDCA was very toxic with 48 h D. magna LC50 at 0.36 μg × L−1 and Lewisite with EC50 at 3.2 μg × L−1. Concentrations at which no immobilization effects were observed were slightly above the analytical Limits of Detection (LOD) and Quantification (LOQ). More water-soluble CWA degradation products showed no effects at concentrations up to 100 mg × L−1.

Sulphur mustard (HD) was the most widely produced chemical warfare agent (CWA) in the history of chemical warfare (CW). Simultaneously, the loads of HD account as by far the largest fraction of the sea-dumped CW. Nowadays its presence in the marine ecosystems recognized as a serious threat for marine users and maritime industries. Although, during over a decade of research much has been done to assess the environmental threats linked with underwater chemical munitions. There are, however, essential gaps in scientific knowledge including scarce information about the aquatic toxicity thresholds of HD and its degradation products. Standardized biotests were performed according to the Organisation for Economic Co-operation and Development (OECD) Test No. 202: Daphnia sp. Acute Immobilisation Test guidelines. Obtained results provide a solid foundation for comparison and categorisation of threats of HD and its degradation products. With the D. magna LC50 aquatic acute toxicity threshold at as low as 224 ± 12 μg × L−1, 1,2,5-trithiepane is very toxic, being one of the most toxic CWA degradation products that have been investigated up to date. It exhibits stronger effects than 1,4,5-oxadithiepane and diluted HD that turn out to be toxic. In total, the toxicity of 7 compounds has been estimated. Whenever possible, toxicity thresholds were compared with previously existing data originating from different biotests and mathematical modelling.

Polymers are highly diverse and understudied materials from an environmental toxicity point of view. For the past decades, polymers have largely been out of scope regarding detailed safety assessment in most regulatory programs as they are assumed to not possess relevant toxicological properties due to their size. This regulatory exclusion is currently being reconsidered. This chapter discusses the available information about selected cationic polymers and outlines (Q)SAR ((Quantitative) Structure-Activity Relationship) approaches that could be used to develop new models to demonstrate potential aquatic toxicity of polymers. The amount of publicly available, high-quality environmental toxicity data on industrial polymers such as cationic polyquaterniums is extremely limited. Given the large size (dimension and molecular weight) of the materials, typical hydrophobicity-driven toxicity is not expected. Relevant descriptors for cationic polymers need to be identified. Molecular weight and charge density are well-known physical-chemical attributes that are suspected to be correlated with aquatic toxicity, but there might be other relevant descriptors as well. We suggest models that predict polymer properties may be useful for estimating relevant properties regarding toxicity. Moreover, novel fragment-based 2D and 3D hologram (Q)SAR (H(Q)SAR) may prove relevant in determining these properties that can be used to derive hypotheses about toxic mechanisms and guide experimental test designs. In a regulatory context, (Q)SARs have to be transparent and scientifically robust which extends to fragment-based models that may be useful in categorizing polymers. The toxicity of category members can then be experimentally explored, and read-across strategies developed within the category. The authors of this chapter are pursuing polymer (Q)SAR strategies in the coming years via generation of novel experimental and computational data on polyquaterniums. We will also evaluate the potential for fragment-based (Q)SARs for polymers in REACH.

Polymers are extensively used in several fields representing a growing multi-billion dollar industry covering several thousands of materials and billions of kilos used globally every year. The widespread use of cationic polymers may significantly discharge such compounds into the aquatic environment, which may cause potential toxic effects on aquatic organisms. The amount of publicly available, high-quality environmental toxicity data for industrial polymers such as cationic polyquaterniums is low. We have developed here individual quantitative structure–toxicity relationship (QSTR) models for toxicity prediction against fish and algae. These models against fish and algae showed optimistic statistical quality in terms of several internal and external quality and validation metrics such as determination coefficient R2 (0.703 and 0.676), cross-validated leave-one-out Q2 (0.638 and 0.516) and predictive R2pred or Q2ext (0.776 and 0.703) for fish (Ntrain = 72, Ntest = 23) and algae (Ntrain = 40, Ntest = 14) toxicity datasets, respectively. The study revealed that higher charge density increases the toxicity against both the response endpoints. However, a higher percentage of oligomers with a molecular mass of lower than 1000 Daltons results in a decreased toxicity towards both the studied endpoints. Similarly, primary amines in the molecular building block result in a reduction in the toxicity against the algal species. However, acceptable individual QSTR models against D. magna could not be generated with the limited feature information obtained from the United States Environmental Protection Agency and additional data provided by Environmental Climate Change Canada (ECCC). Therefore, we have also proposed interspecies quantitative structure–toxicity relationship (i-QSTR) models among three species (D. magna, fish and algae species) to bridge the toxicity data gap for cationic polymers. The mechanistic interpretation of i-QSTR models revealed several important characteristic features of polymers along with the experimental response of one species which are also helpful for toxicity prediction of other species, ultimately helping to reduce the experimental testing for toxicity prediction. Finally, the proposed QSTR and i-QSTR models can be helpful to compute the toxicity of polymers in the early stages of screening for regulatory purposes and data gap filling for new or untested polymers falling within the applicability domain of the models.

This rapid communication presents novel data on the ecotoxicity of the cyclic sulphur mustard degradation compound, 1,4,5-oxadithiepane. Groups of adult male Zebrafish (Danio rerio) were exposed to 1,4,5-oxadithiepane at 40.3 ± 2.9 μg L-1, 133.3 ± 6.7 μg L-1 and 1533.3 ± 266.7 μg L-1, respectively. After 14 days of exposure, fitness and lethality were accessed and the swimming behaviour of the Zebrafish was measured by an automated video tracking system. The average swimming velocity was decreased significantly from 40.4 ± 2.5 mm s-1 in the control group to 31.8 ± 1.6 mm s-1 in the low dose. The low and high doses demonstrated suppressed average velocities, partly due to elevated immobile periods (rest time). Thus, at 40.3 ± 2.9 μg L-1 and 1533.3 ± 266.7 μg L-1 both parameters were significantly different from the control group. No adverse effects were found at the 1533.3 ± 266.7 μg L-1 treatment level and no lethality, associated with the toxic properties of 1,4,5-oxadithiepane, was observed duri...

Physical and transitional risks resulting from climate change are already inducing significant direct and indirect impacts on organizations—such as damages to assets, disruption to supply chains, or shifts in supply and demand for certain commodities, products or services. The current short-termism of most companies suggests the importance of raising awareness among the private sector about the potential risks of climate change. However, companies increasingly are reporting and disclosing climate risks and associated costs as asked for benchmarking by financial institutions and to comply with regulations with respect to sustainable finance. A guidance on how to do a climate risk assessment and to estimate the costs of physical climate risk as well as transitional and systemic risk concerning their operations and value chain management is lacking. This paper presents a stepwise blueprint on climate risk assessment and financial disclosures that support companies on reorienting capital flows towards more sustainable investments and with their disclosure process to foster transparency and long-termism in financial and economic activity in line with the action plan on sustainable finance adopted by the European Commission in March 2018 to achieve sustainable and inclusive growth.

Multiple mode of action (MOA) frameworks have been developed in aquatic ecotoxicology, mainly based on fish toxicity. These frameworks provide information on a key determinant of chemical toxicity, but the MOA categories and level of specificity remain unique to each of the classification schemes. The present study aimed to develop a consensus MOA assignment within EnviroTox, a curated in vivo aquatic toxicity database, based on the following MOA classification schemes: Verhaar (modified) framework, Assessment Tool for Evaluating Risk, Toxicity Estimation Software Tool, and OASIS. The MOA classifications from each scheme were first collapsed into one of 3 categories: non–specifically acting (i.e., narcosis), specifically acting, or nonclassifiable. Consensus rules were developed based on the degree of concordance among the 4 individual MOA classifications to attribute a consensus MOA to each chemical. A confidence rank was also assigned to the consensus MOA classification based on the degree of consensus. Overall, 40% of the chemicals were classified as narcotics, 17% as specifically acting, and 43% as unclassified. Sixty percent of chemicals had a medium to high consensus MOA assignment. When compared to empirical acute toxicity data, the general trend of specifically acting chemicals being more toxic is clearly observed for both fish and invertebrates but not for algae. EnviroTox is the first approach to establishing a high‐level consensus across 4 computationally and structurally distinct MOA classification schemes. This consensus MOA classification provides both a transparent understanding of the variation between MOA classification schemes and an added certainty of the MOA assignment. In terms of regulatory relevance, a reliable understanding of MOA can provide information that can be useful for the prioritization (ranking) and risk assessment of chemicals. Environ Toxicol Chem 2019;38:2294–2304. © 2019 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals, Inc. on behalf of SETAC.

There is a huge lack of experimental data on ecotoxicity of pharmaceuticals, while existing resources are insufficient to gather these data against all possible environmental endpoints. Computational tools such as quantitative structure-toxicity relationship (QSTR) can help us to a great extent to overcome this problem through filling of data gaps. In the current study, QSTR models have been developed for toxicity of 260 diverse pharmaceuticals on three different trophic level species namely algae, daphnia and fish, using partial least squares (PLS) regression approach with 2D descriptors selected through a genetic algorithm approach in order to study underlying chemical features responsible for the observed acute toxicity. The final obtained statistically reliable QSTR models were extensively validated following the OECD guidelines. Interspecies quantitative structure-toxicity-toxicity (QSTTR) models were also developed using genetic algorithm followed by multiple linear regression (GA-MLR) approach to check for the pattern of responses observed as we move across the hierarchy of genetics in different taxonomical class. The obtained interspecies models were finally utilized to fill the data gaps for 260 pharmaceuticals, where experimental data were missing for at least one of the endpoints. Finally, a prioritized list for 7106 existing drug like substances was prepared by predicting their acute toxicity using developed QSTR models.

The widely recognized increase in greenhouse gas emissions is necessitating adaptation to a changing climate, and policies are being developed and implemented worldwide, across sectors, and between government scales globally. The aim of this article is to reflect on one of the major challenges: facilitating and sharing information on the next adaptation practices. Web portals (i.e., web sites) for disseminating information are important tools in meeting this challenge, and therefore, we assessed the characteristics of select major portals across multiple scales. We found that there is a rather limited number of case studies available in the portals-between 900 and 1000 in total-with 95 that include cost information and 195 that include the participation of stakeholders globally. Portals are rarely cited by researchers, suggesting a suboptimal connection between the practical, policy-related, and scientific development of adaptation. The government portals often lack links on search results between US and European Union (EU) web sites, for example. With significant investments and policy development emerging in both the United States and the European Union, there is great potential to share information via portals. Moreover, there is the possibility of better connecting the practical adaptation experience from bottom-up projects to the science of adaptation. Integr Environ Assess Manag 2016;12:627-631. © 2016 SETAC.

As a result of the disarmament of Germany after the Second World War, 65,000 tons of chemical munitions were dumped in the Baltic Sea. Approximately 13,000 tons containing chemical warfare agents (CWAs) of which 11,000 tons were dumped in the Bornholm Basin east of Bornholm. This paper addresses the ecotoxicity of compounds actually present in the Bornholm dumpsite by obtaining novel acute ecotoxicity data. EC50 values were successfully obtained for 12 CWAs from acute tests using Allivibrio fischeri (Microtox™). The three most toxic compounds were α-chloroacetophenone, 2-chlorovinylarsonic acid and 1,2,5-trithiepane having EC50 values of 11.20, 31.20 and 1170 μg L−1, respectively. A. fischeri demonstrated hormesis when exposed to triphenylarsine and triphenylarsine oxide at concentrations of 100 and 50 mg L−1, respectively. Four different mixtures were assessed including compounds which were dissolvable; a mixture of sulphur mustard degradation products, a mixture of the three most toxic sulphur mustard compounds, a mixture of organoarsenical degradation products and a mixture of all compounds. The mixtures deviate by a factor of 1.5–2.5 from the prediction of the concentration addition model and hence, the mixtures demonstrate no sign of synergism or antagonism. The compounds presented in this study are mainly CWA.

The Baltic Sea is a severely disturbed marine ecosystem that has previously been used as a dumping ground for Chemical Warfare Agents (CW). The presence of unexploded underwater ordnance is an additional risk factor for offshore activities and an environmental risk for the natural resources of the sea. In this paper, the focus is on descriptions of the marine habitat based on the observations arising from studies linked to the CHEMSEA, MODUM and DAIMON projects. Investigated areas of Bornholm, Gotland and Gdansk Deeps are similarly affected by the Baltic Sea eutrophication, however, at depths greater than 70m several differences in local hydrological regimes and pore-water heavy metal concentrations between those basins were observed. During the lifespan of presented studies, we were able to observe the effects of Major Baltic Inflow, that started in December 2014, on local biota and their habitats, especially in the Bornholm Deep area. Reappearance of several meiofauna taxa and one macrofauna specimen was observed approximately one year after this phenomenon, however it's ecological effects already disappeared in March 2017. According to our findings and to the EUNIS Habitat Classification, the three reviewed areas should be characterized as Deep Sea Muddy Sands, while the presence of suspicious bomb-like objects both beneath and on top of the sediments confirms their CW dumpsite status.

Although pharmaceuticals have been released into the environment for decades with seemingly no or very little care, their environmental toxicity has been studied experimentally only to a limited extent until today. There are reports of measurable quantities of drug molecules and other bioactive metabolites in rivers and other surface water bodies (mg/L range), notably in China and India where bulk production occurs. It is virtually impossible to carry out experimental evaluation of the impact of pharmaceuticals on all relevant and exposed organisms – this is also both unethical, costly and slow. However, computational tools such as Quantitative Structure-Activity Relationship (QSAR) can be used to fill the data gaps where limited number of experimental data is available. In the current study, we have developed Quantitative Structure-Toxicity Relationship (QSTR) models for toxicity of pharmaceuticals on three different organisms namely algae, daphnia and fish. In order to study relationships between structural features and toxicity responses we developed models by partial least squares regression approach using descriptors selected through a genetic algorithm approach. The novel developed models were subsequently extensively validated following OECD guidelines. An additional interspecies quantitative structure-toxicity-toxicity relationship (QSTTR) modelling was performed to check for the interrelationship of various pattern of response as we moved across the hierarchy of genetics in different taxonomical class. Various descriptor calculating software such as PaDEL-Descriptor, DRAGON and SiRMS were used to compute a wide array of 2D descriptors for capturing chemical information required to correlate the biological properties (toxicities) inherited in the chemical structure of the molecules. All the obtained models showed that with an increase in hydrophobic characteristics (in terms of Log P) toxicity also increases linearly while with an increase in hydrogen bond donating groups, toxicity decreases. An applicability domain study was carried out in order to define the scope of developed model and to highlight compounds falling outside the domain of the respective models. The obtained QSTTR models were finally utilized to fill the data gaps of 275 pharmaceuticals, by using as a template to predict toxicity of pharmaceuticals where experimental data were missing for at least one of the endpoints. Finally, the developed QSTR models were used to predict a large dataset of approximately 7000 drug like molecules in order to prioritize the existing drug like substances in accordance to their acute predicted aquatic toxicities. Keywords: QSAR, QSTR, QSTTR, Ecotoxicity, Pharmaceuticals References Ternes, Thomas A. "Occurrence of drugs in German sewage treatment plants and rivers." Water research32, no. 11 (1998): 3245-3260. Hirsch, Roman, Thomas Ternes, Klaus Haberer, and Karl-Ludwig Kratz. "Occurrence of antibiotics in the aquatic environment." Science of the Total Environment225, no. 1-2 (1999): 109-118. Sanderson, Hans, and Marianne Thomsen. "Comparative analysis of pharmaceuticals versus industrial chemicals acute aquatic toxicity classification according to the United Nations classification system for chemicals. Assessment of the (Q) SAR predictability of pharmaceuticals acute aquatic toxicity and their predominant acute toxic mode-of-action." Toxicology Letters187, no. 2 (2009): 84-93. Kar Supratik, Das Rudra Narayan, Roy Kunal, and Leszcznyski, Jerzy, Can Toxicity for Different Species be Correlated?: The Concept and Emerging Applications of Interspecies Quantitative Structure-Toxicity Relationship (i-QSTR) Modeling. Int J Quant Struct-Prop Relat 1, no. 2 (2016): 23-51, http://dx.doi.org/10.4018/IJQSPR.2016070102 Das, Rudra Narayan, Kunal Roy, and Paul LA Popelier. "Interspecies quantitative structure–toxicity–toxicity (QSTTR) relationship modeling of ionic liquids. Toxicity of ionic liquids to V. fischeri, D. magna and S. vacuolatus." Ecotoxicology and Environmental Safety122 (2015): 497-520.

This chapter reviews the environmental toxicity of CWAs and their metabolites as well as mixtures of CWAs. We used Microtox™ to generate EC50 value for 11 compounds. We observed hormetic effects for two compounds namely Triphenylarsine and Triphenylarsine oxide. None of the mixtures tested show sign of synergism. Two compounds can be characterized as very toxic as both α-chloroacetophenone (EC50 = 11.20 μg L−1) and 2-chlorovinylarsinic acid (EC50 = 31.20 μg L−1) demonstrated EC50 values below 1000 μg L−1. Several compounds can be characterized as toxic as 1,2,5-trithiepane (EC50 = 1170 μg L−1), 1,4,5-oxadithiepane (EC50 = 1700 μg L−1), phenarsazinic acid (EC50 = 5330 μg L−1) and 1,4-dithiane (EC50 = 9970 μg L−1) as these compounds demonstrated EC50 values between 1000 μg L−1 and 10,000 μg L−1. An D. magna acute LC50 for, the compound most frequently detected compound (DPA [ox]), was determined to be 100,000 μg L−1. A chronic D. magna LC5019days of 640 μg L−1 was derived for the compound. A 14-day locomotor behaviour test on adult male Zebrafish (Danio rerio) revealed altered behaviour when exposed to concentrations of 1,4,5-oxadithiepane down to 40.3 ± 2.9 μg L−1. A NOECweight and NOECmortality greater than 1533 μg L−1 was determined for 1,4,5-oxadithiepane.

Biocides are common additives in building materials. In-can and film preservatives in polymer-resin render and paint, as well as wood preservatives are used to protect facade materials from microbial spoilage. Biocides leach from the facade material with driving rain, leading to highly polluted runoff water (up to several mg L–1 biocides) being infiltrated into the soil surrounding houses. In the present study the degradation rates in soil of 11 biocides used for the protection of building materials were determined in laboratory microcosms. The results show that some biocides are degraded rapidly in soil (e.g., isothiazolinones: T1/2 < 10 days) while others displayed higher persistence (e.g., terbutryn, triazoles: T1/2 ≫ 120 days). In addition, mass balances of terbutryn and octylisothiazolinone were determined, including nine (terbutryn) and seven (octylisothiazolinone) degradation products, respectively. The terbutryn mass balance could be closed over the entire study period of 120 days and showed that ...

Estimation of legacy public health risks from munitions residues near or at former military test ranges has for the past decades been a challenge to health authorities. Parts of the island of Vieques (PR) were for six decades used for military training, and these are now declared as a Superfund site. ATSDR has conducted site assessments there and found no cause for public health concerns. The reports and findings of ATSDR have since been heavily contested and disputed. This paper provides a case study on cancer risk screening of munitions-specific carcinogens for the full period of military training on Vieques. Added cancer risks and Margins of Exposure for the different carcinogens for each year were derived. We found that there is a potential for cancer risk concern related to BaP exposures. Furthermore, there were health risks from TNT exposures. The primary exposure route of these compounds was oral. The period 1992–1997 showed a significantly elevated lung and bronchus cancer incidence rate i...

Airborne exposures of carcinogenic and co–carcinogenic pollutants, emitted from industries and various diffuse sources in a 10 km radius of Gibraltar, were calculated at the west side of the Rock of Gibraltar facing the Bay. 2005 and 2008 industrial annual emission rates reported to E–PRTR and 2005 municipal diffuse annual emission rates were entered in OML–Multi, a multi–source version of an atmospheric Gaussian plume local scale dispersion model. The model results reveal that carcinogens PAH, represented by benzo[ a ]pyrene (BaP), arsenic and nickel, and potentially chromium are the priority pollutants with respect to human cancer risk and that the contribution from industrial sources on the Spanish coastal area exceeds that from the diffuse sources from adjacent Spanish municipalities. There is a decrease in annual mean air concentrations from industrial emissions between the years 2005 and 2008. The assessment of contribution to the Gibraltar air concentrations of the priority pollutants from industrial sources shows that refinery CEPSA, chemical industry Petresa and petroleum industry Lubricantes del Sur are significant for nickel. Chemical industry Interquisa is significant for PAHs with a notable decrease in PAH emissions from 2006 to 2007, whereas the contribution from CEPSA is more constant. For arsenic only CEPSA shows a continuous trend and contributes to the 2008 air concentration together with sewerage Edar de la Linea de la Concepcion. CEPSA and metal industry Acerinox contribute the most to the chromium air concentrations. NO 2 /NO x is the most critical co–carcinogen and electricity plant Central Termica Los Barrios, CEPSA, electricity plant Generacion Electrica Peninsular and electricity plant Cogeneracion de Interquisa are the most significant contributors to the air concentrations in Gibraltar. Pollutant contributions from CEPSA flaring, ship traffic in the Bay and Strait, local road traffic and local diesel generators are currently un–quantified.

Environmental toxicity due to pharmaceuticals has been an issue of serious concern for long time. Development of chemometric models with reliable predictive power has been considered as an effective tool for the design of new drug agents with reduced or without ecotoxic potential. Considering a higher degree of similarity in genetic homology towards drug receptor with mammals, we have used a dataset of 194 compounds with reported rodent, fish, daphnia and algae toxicity data for extrapolation of their toxicity towards humans. Allowing for rodents as the most surrogate to human physiology, attempts have also been made to develop interspecies correlation models keeping rodent toxicity as dependent variable so that any drug without reported rodent toxicity can be predicted using fish, daphnia or algae toxicity data which can be consequently extrapolated to human toxicity. The developed models have been subjected to multiple validation strategies. Acceptable results have been obtained in both cases of direct and interspecies extrapolation quantitative structure-activity relationship models.

The content of total arsenic, the inorganic forms: arsenite (As(III)) and arsenate (As(V)), the methylated forms: monomethylarsonic acid (MA) and dimethylarsinic acid (DMA), trimethylarsenic oxide (TMAO), tetramethylarsenonium ion (TETRA) and arsenobetaine (AB) was measured in 95 sediment samples and 11 pore water samples from the Baltic Sea near the island of Bornholm at depths of up to 100 meter. As(III+V) and DMA were detected in the sediment and As(III+V) was detected in the sediment pore water. Average total As concentration of 10.6 ±7.4 mg/kg dry matter (DM) in the sediment corresponds to previously reported values in the Baltic Sea and other parts of the world. Existing data for on-site measurements of sorption coefficients (Kd) of arsenicals in marine and freshwater sediments show large variability from 1000 L/kg. In this work calculated sorption coefficients (Kd and Koc) for As(III+V) showed significant correlation with depth, dissolved oxygen (DO), salinity and sediment classification; for depths 9mg/L and sand/silt/clay sediments the Kd was 118 76 L/kg DM and for depths >70m, salinity >11%, DO< 9 mg/L and muddy sediments the Kd was 513 233 L/kg DM. The authors recommend using the found Kd value for arsenic in marine sediments when conditions are similar to the Baltic Sea. At locations with significant anthropogenic point sources or where the local geology contains volcanic rock and sulfide mineral deposits, there may be significantly elevated arsenic concentrations and it is recommended to determine on-site Kd values.

Regulators globally are facing increasing challenges to make decisions regarding subtle effects and risks of pharmacodynamic compounds found in the environment. There is a recognized need for rapid screening tools as well as development of methods to support the further prioritization and testing of these compounds. It is becoming evident that the current standardized experimental designs and predictive models are not specific enough to predict the chronic and long term toxicity of active pharmaceutical ingredients. Novel approaches to firstly screen and prioritize the compounds e.g. by (quantitative) structure-activity relationship modeling and inter-species extrapolation tools are currently proving difficult to develop for chronic effects. Novel toxicogenomic high through-put screening tools may be useful for more rapidly developing toxicogenomic hypothesis and molecular initiating events especially for pharmacodynamic compounds with relatively well described mechanisms of action. The molecular initiating events can then be entered into the proposed adverse outcome pathway which can then indicate the relevant test design to demonstrate the anticipated adverse chronic effects.

Over the past 20 years, benthic macroinvertebrate community structure studies have been conducted on the upper Trinity River, Texas, USA, which is dominated by municipal wastewater treatment plant (WWTP) and industrial effluents. The Trinity River is located in the Dallas—Fort Worth metropolitan area, and is the most highly populated and industrialized watershed in Texas. As such, the Trinity River represents a near-worst-case scenario to examine the environmental effects of domestic–municipal and industrial effluents on aquatic life. A 1987 to 1988 study concluded that many stretches of the river supported a diverse benthic community structure; however, a decline in taxa richness occurred immediately downstream of WWTPs. A 2005 study designed to parallel the 1987 to 1988 efforts evaluated how changes in water quality, habitat, and increased urbanization impacted benthic community structure. Physicochemical measurements, habitat quality, geospatial variables, and benthic macroinvertebrates were collected from 10 sites. Surfactants were measured and toxic units (TUs) were calculated for surface water and pore water as indicators of domestic/household use of cleaning products. Total TUs indicated a low potential for biological impacts. Toxic unit distribution was not dependent on WWTP location and did not correlate with any benthic variable. Eight environmental parameters were determined to be useful for predicting changes in benthic macroinvertebrate community structure: surfactant surface water TUs (SWTU), in-stream habitat cover, and surface water total organic carbon were the top three parameters. Abundance, taxa richness, and taxa similarity in 2005 had increased since the earlier study throughout the immediate vicinity of the metropolitan area. Environ. Toxicol. Chem. 2011; 30:1127–1138. © 2011 SETAC

Representative chemicals from the long chain alcohols category have been extensively tested to define their toxicological hazard properties. These chemicals show low acute and repeat dose toxicity with high-dose effects (if any) related to minimal liver toxicity. These chemicals do not show evidence of activity in genetic toxicity tests or to the reproductive system or the developing organism. These chemicals also are not sensitizers. Irritation is dependant on chain length; generally, alcohols in the range C6–C11 are considered as irritant, intermediate chain lengths (C12–C16) alcohols are considered to be mild irritants and chain lengths of C18 and above are considered non-irritants. These chemicals are broadly used across the consumer products industry with highest per person consumer exposures resulting from use in personal care products. Margins of exposure adequate for the protection of human health are documented for the uses of these chemicals.

This paper summarises the physicochemical, biodegradation and acute aquatic ecotoxicity properties of long chain aliphatic alcohols. Properties of pure compounds are shown to follow somewhat predictable trends, which are amenable to estimation by quantitative structure-activity relationships ((Q)SARs). This allows predictions of data relating to human and environmental safety profiles and patterns. These alcohols have been shown to be rapidly degradable under standard conditions up to C(18). Furthermore, evidence suggests that longer chain lengths are also rapidly biodegradable. While logK(ow) values suggest possible bioaccumulation potential, available data suggest that these substances are not as bioaccumulative as estimations would predict. For acute aquatic toxicity, solubility limits the possibility of effects being appropriately observed and become increasingly challenging above C(12). Further, a model has been developed for multi-component mixtures which give an excellent account of aquatic ecotoxicity allowing for the prediction of acute effects of un-tested mixtures.

This review summarizes the findings of the assessment report for the category, long chain alcohols (LCOH) with a carbon chain length range of C(6)-C(22) covering 30 substances, and >1.5million tonnes/year consumed globally. The category was evaluated under the Organization for Economic Co-operation and Development (OECD) high production volume chemicals program in 2006. The main findings of the assessment include: (1) no unacceptable human or environmental risks were identified; (2) these materials are rapidly and readily biodegradable; (3) a parabolic relationship was demonstrated between carbon chain length and acute and chronic aquatic toxicity; (4) category-specific (quantitative) structure-activity relationships were developed enabling prediction of properties across the entire category; (5) LCOH occur naturally in the environment in an equilibrium between synthesis and degradation; (6) industry coming together and sharing resources results in minimizing the need for additional animal tests, produces cost savings, and increases scientific quality of the assessment.

Chemical warfare agents (CWAs) have been disposed of in various fashions over the past decades. Significant amounts (approximately 11,000 tonnes) have been dumped in the Baltic Sea east of the island Bornholm following the disarmament of Germany after World War II, causing concerns over potential environmental risks. Absence of risk based on assumptions of extremely low solubility of CWAs cannot alone dismiss these concerns. Existing and modelled fate and effects data were used in the analysis to assess the fish community risk level. The most realistic and also conservative assessment result is the scenario describing 70 m water depth for the most realistic dump-site area with a focus on chronic toxicity, at 0-20 cm above the sediment, yielding a total mixture toxic unit (TU) of 0.62. Triphenylarsine is the CWA with the highest realistic risk profile at 0.2 TU for the fish community followed by Adamsite (0.17), Clark I (0.086) and Yperite (0.083) TU. Adamsite is more persistent and constitutes a potential risk for a longer period than triphenylarsine. The seawater volume potentially at risk is

The widely recognized increase in greenhouse gas emissions is necessitating adaptation to a changing climate, and policies are being developed and implemented worldwide, across sectors, and between government scales globally. The aim of this article is to reflect on one of the major challenges: facilitating and sharing information on the next adaptation practices. Web portals (i.e., web sites) for disseminating information are important tools in meeting this challenge, and therefore, we assessed the characteristics of select major portals across multiple scales. We found that there is a rather limited number of case studies available in the portals-between 900 and 1000 in total-with 95 that include cost information and 195 that include the participation of stakeholders globally. Portals are rarely cited by researchers, suggesting a suboptimal connection between the practical, policy-related, and scientific development of adaptation. The government portals often lack links on search results between US and European Union (EU) web sites, for example. With significant investments and policy development emerging in both the United States and the European Union, there is great potential to share information via portals. Moreover, there is the possibility of better connecting the practical adaptation experience from bottom-up projects to the science of adaptation. Integr Environ Assess Manag 2016;12:627-631. © 2016 SETAC.

The threshold of toxicological concern (TTC) concept is well established for assessing human safety of food-contact substances and has been reapplied for a variety of endpoints, including carcinogenicity, teratogenicity, and reproductive toxicity. The TTC establishes an exposure level for chemicals below which no appreciable risk to human health or the environment is expected, based on a de minimis value for toxicity identified for many chemicals. Threshold of toxicological concern approaches have benefits for screening-level risk assessments, including the potential for rapid decision-making, fully utilizing existing knowledge, reasonable conservativeness for chemicals used in lower volumes (low production volume chemicals (e.g.,1 t/yr), and reduction or elimination of unnecessary animal tests. Higher production volume chemicals (1 t/yr) would in principle always require specific information because of the presumed higher exposure potential. The TTC approach has found particular favor in the assessment of chemicals used in cosmetics and personal care products, as well as other chemicals traditionally used in low volumes. Use of the TTC in environmental safety is just beginning, and initial attempts are being published. Key questions focus on hazard extrapolation of diverse taxa across trophic levels, importance of mode of action, and whether safe concentrations for ecosystems estimated from acute or chronic toxicity data are equally useful and in what contexts. The present study provides an overview of the theoretical basis for developing an ecological (eco)-TTC, with an initial exploration of chemical assessment and boundary conditions for use. An international collaboration under the International Life Sciences Institute Health and Environmental Sciences Institute has been established to address challenges related to developing and applying useful eco-TTC concepts.