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Many per- and polyfluoralkyl substances (PFASs) may disrupt maternal thyroid hormone homeostasis in pregnancy. Concerns should be raised regarding the PFASs exposure in pregnant women because thyroid hormones are involved in the early development of the fetus. In this study, we measured the concentrations of 13 PFASs, including five novel short-chain PFASs, in serum from 123 pregnant women in Beijing, China. Linear regression models were used to investigate the association between thyroid-stimulating hormone (TSH) or free thyroxine (FT4) levels and PFASs concentrations under consideration of the impacts of pregnancy-induced physiological factors. We found that perfluorobutanoic acid (PFBA) (β=0.189, 95%CI=-0.039, 0.417, p=0.10) and perfluorodecanoic acid (PFDA) (β=-0.554, 95%CI=-1.16, 0.049, p=0.071) were suggestive of significant association with TSH in thyroid peroxidase antibody (TPOAb) negative women. No association was observed between all PFASs and FT4 levels after controlling for these confounding factors, such as BMI, gestational weight gain and maternal age. These findings suggest that it should pay more attention to the association between thyroid hormone levels and short-chain PFASs concentrations. Future studies could consider a greater sample and the inclusion of other clinical indicators of thyroid function, such as free T3 and total T3.

Deposition of atmospheric mercury (Hg) is the most important Hg source on the high-altitude Himalayas and Tibetan Plateau. Herein, total gaseous Hg (TGM) at an urban and a forest site on the Tibetan Plateau was collected respectively from May 2017 to October 2018, and isotopic compositions were measured to clarify the influences of landforms and monsoons on the transboundary transport of atmospheric Hg to the Tibetan Plateau. The transboundary transported anthropogenic emissions mainly originated over Indo-Gangetic Plain and carried over the Himalayas by convective storms and mid-tropospheric circulation, contributing over 50% to the TGM at the Lhasa urban site, based on the binary mixing model of isotopes. In contrast, during the transport of TGM from South Asia with low altitude, the uptake by evergreen forest in Yarlung Zangbo Grand Canyon largely decreased the TGM level and shifted isotopic compositions in TGM at the Nyingchi forest site, which are located at the high-altitude end of the canyon. Our results provided direct evidence from Hg isotopes to reveal the distinct patterns of transboundary transport to the Tibetan Plateau shaped by landforms and climates, which is critical to fully understand the biogeochemical cycling of Hg in the high-altitude regions.

As crucial homologous members of per- and polyfluoroalkyl substances(PFASs), perfluoroalkyl acids(PFAAs) have aroused wide public concern because of their unique properties(persistence, bioaccumulation, long-distance migration and toxicity). Studies have shown their potential hazard to wildlife and humans, with food consumption as one of the primary routes of PFAA exposure for general population, especially seafood intake. In this study, 17 PFAAs were quantified in 9 shellfish species from Yuhuan City, a typical coastal area of the East China. The total mean concentrations of PFAAs were in the range of 5.03–381 ng/g dry weight(dw), with the highest concentration found in Neverita didyma and the lowest in Babylonia lutosa. Concentrations and composition profiles of PFAAs varied significantly among different species, indicating differences in the bioaccumulation potential of PFAAs among species. Perfluorooctanoic acid(PFOA) was presented as the most abundant PFAA in this study, followed by perfluorobutanoic acid(PFBA). Significant positive correlations were observed among some individual PFAAs(p

Organophosphate esters (OPEs) have been a focus in the field of environmental science due to their large volume production, wide range of applications, ubiquitous occurrence, potential bioaccumulation, and worrisome ecological and health risks. Varied physicochemical properties among OPE analogues represent an outstanding scientific challenge in studying the environmental fate of OPEs in recent years. There is an increasing number of studies focusing on the long-range transport, trophic transfer, and ecological risks of OPEs. Therefore, it is necessary to conclude the OPE pollution status on a global scale, especially in the remote areas with vulnerable and fragile ecosystems. The present review links together the source, fate, and environmental behavior of OPEs in remote areas, integrates the occurrence and profile data, summarizes their bioaccumulation, trophic transfer, and ecological risks, and finally points out the predominant pollution burden of OPEs among organic pollutants in remote areas. Given the relatively high contamination level and bioaccumulation/biomagnification behavior of OPEs, in combination with the sensitivity of endemic species in remote areas, more attention should be paid to the potential ecological risks of OPEs.

Deep learning (DL) offers an unprecedented opportunity to revolutionize the landscape of toxicity prediction based on quantitative structure-activity relationship (QSAR) studies in the big data era. However, the structural description in the reported DL-QSAR models is still restricted to the two-dimensional level. Inspired by point clouds, a type of geometric data structure, a novel three-dimensional (3D) molecular surface point cloud with electrostatic potential (SepPC) was proposed to describe chemical structures. Each surface point of a chemical is assigned its 3D coordinate and molecular electrostatic potential. A novel DL architecture SepPCNET was then introduced to directly consume unordered SepPC data for toxicity classification. The SepPCNET model was trained on 1317 chemicals tested in a battery of 18 estrogen receptor-related assays of the ToxCast program. The obtained model recognized the active and inactive chemicals at accuracies of 82.8 and 88.9%, respectively, with a total accuracy of 88.3% on the internal test set and 92.5% on the external test set, which outperformed other up-to-date machine learning models and succeeded in recognizing the difference in the activity of isomers. Additional insights into the toxicity mechanism were also gained by visualizing critical points and extracting data-driven point features of active chemicals.

Clarifying the sources and fates of atmospheric mercury (Hg) in the Antarctic is crucial to understand the global Hg circulation and its impacts on the fragile ecosystem of the Antarctic. Herein, the annual variations in the isotopic compositions of total gaseous Hg (TGM), with 5-22 days of sampling duration for each sample, were presented for the first time to provide isotopic evidence of the sources and environmental processes of gaseous Hg around the Chinese Great Wall Station (GWS) in the western Antarctic. Different from the Arctic tundra and lower latitude areas in the northern hemisphere, positive δ202Hg (0.58 ± 0.21‰, mean ± 1SD) and negative Δ199Hg (-0.30 ± 0.10‰, mean ± 1SD) in TGM at the GWS indicated little impact from the vegetation-air exchange in the Antarctic. Correlations among TGM Δ199Hg, air temperature, and ozone concentrations suggested that enhanced katabatic wind that transported inland air masses to the continental margin elevated TGM Δ199Hg in the austral winter, while the surrounding marine surface emissions controlled by sea-ice dynamics lowered TGM Δ199Hg in the austral summer. The oxidation of Hg(0) might elevate Δ199Hg in TGM during atmospheric Hg depletion events but have little impact on the seasonal variations of atmospheric Hg isotopes. The presented atmospheric Hg isotopes were essential to identify the transport and transformation of atmospheric Hg and further understand Hg cycling in the Antarctic.

Perfluoroalkyl and polyfluoroalkylated substances (PFASs) are environmentally persistent and biomagnified along food chains. They have been widely detected globally, even in the human body, and their potential toxicity has attracted great attention. Eggs are the origin of new life of ovipara and are rich in nutrients, thus they serve as one of the main protein sources for humans. Therefore, the level of pollutants in eggs can affect the reproduction of ovipara, and it is also related to human health by food intake. In recent years, poultry egg samples have been widely used in the assessment of biological and ecological pollution as a non-invasive biota matrix. At the same time, recent studies have used eggs to evaluate the developmental toxicity and associated health risks based on the pollutant levels in egg samples. In this study, the methods of sample pretreatment and instrumental detection of PFASs for egg samples are summarized. In addition, the application of eggs as a pollutants bioindicator of PFASs contamination has been discussed.

Pristine alpine regions are ideal regions for investigating the long-range atmospheric transport and cold trapping effects of short chain chlorinated paraffins (SCCPs). The concentrations and alpine condensation of SCCPs were investigated in lichen samples collected from the southeastern Tibetan Plateau. The concentrations of SCCPs ranged from 3098 to 6999 ng/g lipid weight (lw) and appeared to have an increasing trend with altitude. For congeners, C10 dominated among all the congener groups. The different environmental behavior for different congener groups was closely related to their octanol-air partition coefficient (Koa). C10 congeners showed an increasing trend with altitude, whereas C13 congeners were negatively correlated with altitude. Volumetric bioconcentration factors (BCF) of SCCPs reached 8.71 in lichens, which were higher than other semivolatile organic compounds (SVOCs) such as organochlorine pesticides (OCPs), polybrominated diphenyl ethers (PBDEs), polychlorinated biphenyls (PCBs), and hexabromocyclododecane (HBCD). These results suggested that SCCPs were prone to accumulate in the lichen from the air and provided evidence for the role of lichens as a suitable atmospheric indicator in the Tibetan Plateau.

The potential estrogenic activities of perfluoroalkyl substances (PFASs) are controversial. Here, we investigated the estrogenic/antiestrogenic activities of PFASs and explored the corresponding interaction mode of PFASs with the estrogen receptor (ER) by combining in vitro assays and in silico modeling. We found that three PFASs (perfluorobutanoic acid, perfluorobutane sulfonate, and perfluoropentanoic acid) exerted antiestrogenic effects by inhibiting luciferase activity, whereas perfluorohexane sulfonate (PFHxS) and perfluorooctane sulfonate (PFOS) exerted estrogenic effects by inducing luciferase activity. When coexposed to 17β-estradiol (E2), all tested PFASs attenuated the E2-stimulated luciferase activity; unexpectedly, each PFAS could further attenuate the luciferase activity generated by the cotreatment with ICI 182,780 and E2, with a minimal effective concentration comparable to that found in human serum. PFHxS and PFOS significantly induced the gene expression of TFF1; additionally, all PFASs inhibited the E2-induced gene expression of TFF1 and EGR3. Furthermore, the results of the blind docking analyses suggested that the interaction with the coactivator-binding region on the ER surface should be included as a pathway through which PFASs exert estrogenic and antiestrogenic activities. Finally, we revealed the critical molecular property of the zero-order molecular connectivity index (MCI) (0χ) that affects the antiestrogenic activity of PFASs.

Organophosphate triesters (tri-OPEs) have recently been widely identified in aquatic ecosystems, but information on their organophosphate diester (di-OPE) metabolites is sparsely available. Herein, uniform fishmeal products were collected across the globe (the U.S., China, Europe, South America, and Southeast Asia). Sixteen representative tri-OPEs and eight di-OPEs were investigated to reveal whether industrial production, metabolism, environmental persistence, or physicochemical properties are the key factors influencing their environmental burden and distribution. Tri-OPEs and di-OPEs were 100% detected in fishmeal, with bis(2-chloroethyl) hydrogen phosphate (BCEP) and bis(1,3-dichloro-2-propyl) phosphate (BDCIPP) at discernible levels in marine fauna for the first time. Average concentration of di-OPEs (49.6 ± 27.5 ng/g dw) was of the same order of magnitude as that of tri-OPEs (59.3 ± 92.2 ng/g dw). Geographical-specific distributions of tris(2-chloroethyl) phosphate (TCEP), tris(2-chloroisopropyl) phosphate (TCIPP), triphenyl phosphate (TPhP), tris(2-butoxyethyl) phosphate (TBOEP), and 2-ethylhexyl diphenyl phosphate (EHDPP) were statistically significant (p < 0.05). Mean concentration ratios ranged from 0.087 for the BCEP-TCEP pair to 507 for the dimethyl phosphate (DMP)-trimethyl phosphate (TMP) pair. Only the TPhP-diphenyl phosphate (DPhP) pair presented a strong positive linear correlation (r = 0.731; p < 0.01), and DPhP was proved a degradation origin. Commercial sources had a significant overall impact on distribution patterns of the DMP-TMP and the dibutyl phosphate (DnBP) - tri-n-butyl phosphate (TnBP) pairs, whereas biotic transformation and abiotic stability profoundly influenced the bis(2-ethylhexyl) phosphate (BEHP)-tris(2-ethylhexyl) phosphate (TEHP), the bis(1-chloro-2-propyl) phosphate (BCIPP)-TCIPP, and the BCEP-TCEP pairs. Di-OPEs are critical to understand environmental behavior of tri-OPEs in marine fauna.

Polychlorinated naphthalenes (PCNs) are globally transported, carcinogenic, persistent organic pollutants (POPs) that were recently added to the Stockholm Convention with 184 parties. The Tibetan Plateau plays an important role in the global transportation and distribution of POPs. Knowledge of PCN sources and transportation on the Tibetan Plateau is important for their control globally. In this study, we quantified the congener-specific concentrations of PCNs in lichen, moss, soil, and air samples collected on the Tibetan plateau and found that common lichens were effective biomonitors for predicting atmospheric PCNs in this area. The physiochemical properties of the PCNs, the temperatures, and the lichen lipid contents were identified as important factors influencing PCN partitioning between lichens and air. Lichen-air partitioning equations were established and used to predict PCN concentrations in air in Southeast Tibet. The lichens could be used as PCN biomonitors to clarify their spatial variations, sources, and transportation in the southeast of the plateau. PCN concentrations in lichens increased with altitude, suggesting that high-mountain cold-trapping influenced the PCN transportation behavior. Principal component analysis and linear discriminant analysis showed that the major source of PCNs in this region was long-range atmospheric transportation via the Indian monsoon in summer and wind from Southwest Asia in winter. This study provides a novel method using PCN congener profiles as fingerprints and statistical models for studying the geochemical effects of conditions in high-mountain regions on the contamination behaviors of 75 congeners of the notorious PCNs.

COVID-19 caused by SARS-COV-2 is continuing to surge globally. The spike (S) protein is the key protein of SARS-COV-2 that recognizes and binds to the host target ACE2. In this study, molecular dynamics simulation was used to elucidate the allosteric effect of the S protein. Binding of ACE2 caused a centripetal movement of the receptor-binding domain of the S protein. The dihedral changes in Phe329 and Phe515 played a key role in this process. Two potential cleavage sites S1/S2 and S2' were exposed on the surface after the binding of ACE2. The binding affinity of SARS-COV-2 S protein and ACE2 was higher than that of SARS-COV. This was mainly due to the mutation of Asp480 in SARS-COV to Ser494 in SARS-COV-2, which greatly weakened the electrostatic repulsion. The result provides a theoretical basis for the SARS-COV-2 infection and aids the development of biosensors and detection reagents.

The co-existing of multiple Per- and polyfluoroalkyl substances (PFASs) might pose more complicated situation for the exposure risk of environment and biota, especially for the surrounding area of the contaminated communities. In this study, tissues and organs of free-ranged chickens, paired eggs, corresponding feces, water, soil/dust, and feed samples around a fluorochemical manufactory were collected to investigate the tissue-isomer-specific accumulation, elimination and maternal transfer to eggs of PFASs. Free-ranged chickens had much higher ∑PFASs concentrations than farm chickens, and PFBA and PFOS were the predominant PFASs in tissues and organs, which is consistence with the electrochemical fluorination (ECF) production pattern of this manufactory. This result implied that PFASs released from manufactory production is a direct exposure source to the chickens. ∑PFASs concentrations in yolk samples were higher than other tissues and organs, while the concentrations in albumen were lowest. Isomer profiles analysis indicated that n-PFOS proportions in tissues, organs, yolk, and albumen ranged from 85.3 %-98.1 %, whereas in the feces with the percentage of 72.9 %, indicating that the branched PFOS isomers showed faster excretion rate than n-PFOS for chickens. Resident's estimated daily intakes (EDIs) of ∑PFASs via chicken were in the range of 6.41 to 107.18 ng/kg·bw/d. Notably, the EDIs of the sum of four PFASs were higher than the TDI of EFSA in 2020, indicating potential health risks.

The Tibetan Plateau (TP) is home to the headwaters of major rivers in Asia, yet their water quality security on a large spatial scale is scarcely studied, especially in regard to emerging organic pollutants. In this study, a systematic field campaign was carried out along Yarlung Tsangpo River, Nu River, Lancang River and Jinsha River, and 13 perfluoroalkyl acids (PFAAs) were analyzed. The total concentrations of PFAAs in the river waters of the TP were in the range of 0.58-7.46 ng/L, containing a high proportion of perfluorobutanoic acid (PFBA) and perfluorobutane sulfonate (PFBS) with average values of 56.7 %. Elevated PFAA loadings were found for the midstream of Yarlung Tsangpo River in central Tibet. Geodetector results indicated that precipitation, solar radiation and vegetation type were the top three influential factors contributing to the observed spatial heterogeneity. When interactions with human activities were taken into account, the explanatory power was significantly enhanced and rose above 0.70, highlighting the increased risks for TP rivers from the combined effects of natural environments and anthropogenic activities. Risk assessments suggest a low risk is posed to the alpine aquatic ecosystems and human health. The discharge fluxes of PFAAs via riverine export were estimated at 94-425 kg/year, which is one to two orders of magnitude lower than their mass loadings in major rivers worldwide. Our study underlined the need for further attention to the increased risk of water resource quality on the central TP in the context of long-range transport, increased cryosphere melting and local emission.

Photo-induced holes (h

Molecular docking is a widely used method to predict the binding modes of small-molecule ligands to the target binding site. However, it remains a challenge to identify the correct binding conformation and the corresponding binding affinity for a series of structurally similar ligands, especially those with weak binding. An understanding of the various relative attributes of popular docking programs is required to ensure a successful docking outcome. In this study, we systematically compared the performance of three popular docking programs, Autodock, Autodock Vina, and Surflex-Dock for a series of structurally similar weekly binding flavonoids (22) binding to the estrogen receptor alpha (ERα). For these flavonoids-ERα interactions, Surflex-Dock showed higher accuracy than Autodock and Autodock Vina. The hydrogen bond overweighting by Autodock and Autodock Vina led to incorrect binding results, while Surflex-Dock effectively balanced both hydrogen bond and hydrophobic interactions. Moreover, the selection of initial receptor structure is critical as it influences the docking conformations of flavonoids-ERα complexes. The flexible docking method failed to further improve the docking accuracy of the semi-flexible docking method for such chemicals. In addition, binding interaction analysis revealed that 8 residues, including Ala350, Glu353, Leu387, Arg394, Phe404, Gly521, His524, and Leu525, are the key residues in ERα-flavonoids complexes. This work provides reference for assessing molecular interactions between ERα and flavonoid-like chemicals and provides instructive information for other environmental chemicals.

Concentrations of polybrominated diphenyl ethers (PBDEs) and novel brominated flame retardants (NBFRs) in the atmosphere of Ny-Ålesund, Svalbard, were investigated. Passive air samples were collected for eight consecutive one-year periods from August 2011 to August 2019 at seven Arctic sampling sites. High-resolution gas chromatography coupled with high-resolution mass spectrometry (HRGC-HRMS) and gas chromatography coupled with election capture negative ionization mass spectrometry (GC-NCI-MS) were employed for PBDE and NBFR analysis, respectively. The median concentrations of Ʃ

Perfluoroalkyl and polyfluoroalkylated substances (PFASs) are environmentally persistent and biomagnified along food chains. They have been widely detected globally, even in the human body, and their potential toxicity has attracted great attention. Eggs are the origin of new life of ovipara and are rich in nutrients, thus they serve as one of the main protein sources for humans. Therefore, the level of pollutants in eggs can affect the reproduction of ovipara, and it is also related to human health by food intake. In recent years, poultry egg samples have been widely used in the assessment of biological and ecological pollution as a non-invasive biota matrix. At the same time, recent studies have used eggs to evaluate the developmental toxicity and associated health risks based on the pollutant levels in egg samples. In this study, the methods of sample pretreatment and instrumental detection of PFASs for egg samples are summarized. In addition, the application of eggs as a pollutants bioindicator of PFASs contamination has been discussed.

Hypobromous acid (HOBr), a highly reactive active species, can be formed and impact reaction processes with organic pollutants in source water during chlorination disinfection of the water containing bromide (Brˉ). In this study, we investigated the transformation kinetics of 10 parent polycyclic aromatic hydrocarbons (PAHs) and formation mechanisms of transformation products in the presence of Brˉ during chlorination. The results indicated that HOBr can accelerate the processes of electrophilic substitution (ES) and single electron transfer (ET) reactions in PAHs, and the second-order rate constants of HOBr are 102–103 times higher than those of hypochlorous acid (HOCl) with PAHs. HOBr was more conductive to induce ES reactions than HOCl. In water containing Brˉ, HOBr and HOCl dominate the reaction processes with PAHs, although other active bromine species may still affect reaction processes. In terms of transformation products, higher reactivity of HOBr results from faster formation of oxygenated PAHs (OPAHs) and halogenated PAHs (HPAHs) than HOCl. As an example of 3 model PAHs, anthracene transforms faster to its oxygenated products at a higher concentration, while pyrene and fluorene transform faster to halogenated products. These fundamental results were essential to understanding the transformation kinetics of PAHs and the formation of toxic disinfection by-products in the presence of Brˉ.

Research on hexachlorobutadiene (HCBD) has increased since its listing in the Stockholm Convention on Persistent Organic Pollutants in 2011. However, thorough reports on recent data regarding this topic are lacking. Moreover, potential associations between HCBD and some chlorinated organics have usually been ignored in previous research. In this review, possible formation pathways and sources, current environmental occurrences and human exposure risks of HCBD are discussed, as well as the association with several organochlorine compounds. The results reveal that unintentional production and emission from industrial activities and waste treatments are the main sources of HCBD. Similar precursors are found for HCBD and chlorobenzenes, indicating the presence of common sources. Although recent data indicates that levels of HCBD in the environment are generally low, risks from human exposure to HCBD, together with other pollutants, may be high. More attention in the future needs to be paid to the mixed contamination of HCBD and other pollutants from common sources.

The presence of polychlorinated biphenyls (PCBs) in feed materials has caused great public concern because PCBs can accumulate in farmed animals, be transferred farm-to-fork and, ultimately, have a detrimental impact on human health. Recently, the occurrence of PCBs in marine environments has garnered scientific attention due to their high levels and potential reproductive threats to marine apex predators. Fishmeal is marine-origin feed material and is susceptible to PCB contamination from the aquatic trophic chain. The present study collected 102 fishmeal samples during 2012–2017 from major global fishmeal production areas (United States, Europe, China, South America and Southeast Asia). The levels of PCBs (26 congeners) were between 0.4 and 19.9 ng g−1 dw (mean: 1.94 ng g−1 dw), with a 75.3% contribution from indicator PCBs on a weight basis. Together with PCDD/Fs, 4.9% of fishmeal exceeded the maximum levels set by the European Commission for dioxin-like compounds (4.0 pg WHO-TEQ/g). The highest PCB levels were found in fishmeal from the U.S. (6.85 ng g−1 dw), which was nearly five times higher than the other four sampling areas. No clear time trends were found for PCBs in fishmeal during the sampling period. Predicted PCB concentrations in farmed fish via fishmeal consumption were between 1.24 and 2.76 ng g−1 dw, which was comparable to PCBs in market fish. When compared to other emerging POPs in the same batches of fishmeal, PCBs were still found to be an alarming class of POPs. Some PCB and PBDE congeners might have similar sources and environmental behaviors.

In this study, 32 surface soil samples, 24 groundwater samples, and 6 tap water samples were collected around a perfluorosulfonates (PFSAs) manufactory in China to analyze the distributions of perfluoroalkyl acids (PFAAs) including linear and branched isomers. The total concentrations of PFAAs (∑PFAAs) ranged from 1.30 to 913 ng/g on a dry weight basis (dw), 31.4–15656 ng/L, and 11.8–59.7 ng/L in soil, groundwater and tap water samples respectively. Perfluorooctanesulfonate (PFOS) and perfluorobutanoic acid (PFBA) were the predominant PFAAs in the soil whereas PFBA was the predominant congener in groundwater. PFAA concentrations in the soil and groundwater decreased with increasing distance from the manufactory. Shorter-chain PFAAs showed higher proportions in groundwater than in soil samples and that shorter-chain PFAAs exhibited faster decreasing rates in soil samples, which may be due to the differences in the polarity and hydrophobicity of these molecules. For isomer profiles, n-PFHxS, n-PFOS, and n-PFOA were the main isomer in soil samples and groundwater samples. Direct exposure to PFOS and PFOA via the soil and tap water posed relatively low risk to the residents’ health.

Animal protein supplement feeds (APFs) are susceptible to perfluoroalkyl acids (PFAAs) and could be the main sources for raised animals, thereafter causing further human exposure through the farm-to-fork pathway. However, the occurrence of PFAAs has been rarely evaluated in various APFs, especially for emerging short-chain PFAAs. In the present study, we collected the most prevalent APFs (blood meal, meat meal, feather meal, soybean meal and DDGS) and found that Σ16PFAAs ranged from undetectable to 37.1 ng/g dry weight (dw) (average: 7.23 ng/g dw). Blood meal contained the highest PFAA levels, and results revealed that some terrestrial-derived APFs might be present at levels on par with the marine-derived feed. Animal-derived APFs (mean 10.9 ng/g dw) possessed higher ∑PFAAs than plant-derived APFs (0.75 ng/g dw). Length-specific PFAA profiles were specified between terrestrial-origin and marine-origin feeds in addition to animal-derived and plant-derived feeds. Short-chain PFAAs (PFBA, PFBS and PFHxS) were primarily found in blood meal, meat meal, soybean meal and DDGS, while the long-chain counterparts dominated in feather meal. It is of great concern that feed exposure to emerging contaminants has not drawn enough attention.

Information on placental transfer and adverse outcomes of short-chain per- and polyfluoroalkyl substance (PFASs) is limited, and factors responsible for PFAS placental transfer are still unclear. In the present study, concentrations of 21 PFASs were analyzed in 132 paired maternal and cord serum samples collected from residents in Beijing, China, and the placental transfer efficiency (PTE) of each PFAS was calculated. PTEs of short-chain perfluoroalkyl acids (PFAAs), including PFBA (146%), PFBS (97%), PFPeA (118%), and PFHxA (110%), were first reported, and a complete U-shaped trend of PTEs from C4 to C13 of perfluoroalkyl carboxylic acids (PFCAs) was obtained. Positive association between maternal weight and PTE of perfluorooctanesulfonate (PFOS) ( p < 0.05) and negative association between maternal PFBA concentration and birth length ( p < 0.01) were observed. Using in vitro experiments, we further determined equilibrium dissociation constants ( Kds) of human serum albumin (HSA)-PFAS complexes ( Kd-HP), serum proteins-PFAS complexes ( Kd-SP), and liver-fatty acid binding protein (L-FABP)-PFAS complexes ( Kd-LP) and found that they were all significantly correlated with PTEs of PFASs. The correlation coefficient was 0.92, 0.89, and 0.86, respectively ( p < 0.01 in all three tests), suggesting that Kds of protein (serum)-PFAS complexes can play an important role in trans-placental transfer of PFASs in human and Kd-HP plays a pivotal role.

Due to their low temperatures, the Arctic, Antarctic and Tibetan Plateau are known as the three polar regions of the Earth. As the most remote regions of the globe, the occurrence of persistent organic pollutants (POPs) in these polar regions arouses global concern. In this paper, we review the literatures on POPs involving these three polar regions. Overall, concentrations of POPs in the environment (air, water, soil and biota) have been extensively reported, with higher levels of dichlorodiphenyltrichloroethane (DDT) and hexachlorocyclohexane (HCH) detected on the Tibetan Plateau. The spatial distribution of POPs in air, water and soil in the three polar regions broadly reflects their distances away from source regions. Based on long-term data, decreasing trends have been observed for most “legacy POPs”. Observations of transport processes of POPs among multiple media have also been carried out, including air–water gas exchange, air–soil gas exchange, emissions from melting glaciers, bioaccumulations along food chains, and exposure risks. The impact of climate change on these processes possibly enhances the re-emission processes of POPs out of water, soil and glaciers, and reduces the bioaccumulation of POPs in food chains. Global POPs transport model have shown the Arctic receives a relatively small fraction of POPs, but that climate change will likely increase the total mass of all compounds in this polar region. Considering the impact of climate change on POPs is still unclear, long-term monitoring data and global/regional models are required, especially in the Antarctic and on the Tibetan Plateau, and the fate of POPs in all three polar regions needs to be comprehensively studied and compared to yield a better understanding of the mechanisms involved in the global cycling of POPs.

Numerous chemicals have been reported to exert estrogen-like endocrine disrupting effects via a receptor binding mechanism that directly interacts with the ligand binding domain of estrogen receptor α (ERα). However, not only their binding affinities to ERα but also their interference in specific cell and tissue functions are clearly different. In this regard, significant regulation differences among three representative estrogenic chemicals (diethylstilbestrol (DES), bisphenol A (BPA), and diarylpropionitrile (DPN)), well-known ERα agonists with very similar structures, have been observed. Molecular dynamics simulation is used to explore the underlying mechanism of different regulation effects induced by the similar estrogen-like chemicals. The DES-induced 12 Å motion of the H9-H10 loop markedly expands the negative electrostatic potential surface of the AF-2 domain, which is consistent with the over-regulation effect of the agonist. In comparison, the 3 Å motion induced by BPA and DPN corresponds to the low-regulation effect of the chemicals. Cross-correlation analysis indicates that the different ERα motions and resulting surface feature of AF-2 domain are brought by the distinguished binding modes of the agonists. Moreover, only hydrophobic DES with estrogen-like size and flexibility has a high binding affinity of -23.47 kcal/mol binding free energy. Both the hydrophilic group in DPN and the small molecular size of BPA dramatically decrease the agonist binding ability, and their binding free energies are only -12.43 kcal/mol and -11.82 kcal/mol, respectively. Our study demonstrates that similar chemicals interact differently with ERα and induce different allosteric effects, which explains the observed regulation diversity.

Environmentally persistent free radicals (EPFRs) in atmospheric fine particulate matters (PM2.5) possess high bioactivity and result in severe health problems. The facile transformation of aromatic pollutants into EPFRs on montmorillonite (MMT), an important solid component in PM2.5, is an activation of air pollutants into more toxic chemical species and also attributes to the secondary source of EPFRs in PM2.5. In this study, the interfacial reactions of pentachlorophenol (PCP), a typical EPFR precursor in air pollution, on the Fe(III)-, Ca- and Na-MMT surfaces have been explored by the density functional theory (DFT) calculations using the periodic slab models. The PCP molecule is found to be exothermically adsorbed on the three MMT surfaces. Moreover, significant charge transfer from PCP to Fe takes place and finally leads to the surface-bound phenoxyl radical formation on the Fe(III)-MMT surface since the half-filled 3d orbital of Fe3+ in Fe(III)-MMT could act as electron acceptor allowing the electron transferring from the 2p orbital of the phenolic O in PCP to Fe ion. However, similar charge transfer is not found in the Ca- and Na-MMTs, and the PCP transformation reaction is hindered on the Ca- and Na-MMT surfaces. Namely, the PCP activation to the corresponding EPFRs is impossible on the Ca-MMT and Na-MMT surfaces, while the catalytically active Fe(III)-MMT in PM2.5 can transform the chlorinated phenols into more toxic phenoxy-type EPFRs at ambient temperatures. Accordingly, more attention should be paid on the effect of MMT with catalytical capacity on the toxicity of PM2.5.

In this study, levels of 14 organophosphate flame retardants (OPEs) were measured in 101 indoor dust samples collected from dormitories, residential homes, and offices in Beijing, China. In addition, paired air samples were also analyzed to evaluate any correlation between OPE levels in air and that in corresponding dust samples. The Σ14OPEs levels substantially varied between individual samples. Thereinto, significantly higher OPE levels were found in dust samples from office (mean value: 14 μg g–1), comparing to that in dust samples from residential homes (mean value: 5.9 μg g–1) and dormitories (mean value: 6.9 μg g–1). Congener profiles of OPEs in dust samples from different microenvironments indicated that tris (2-chloroethyl) phosphate (TCEP) was the dominant OPE in the office samples, followed by tris (2-chloroisopropyl) phosphate (TCPP). In contrast, TCPP was the dominant OPE in the residential home and dormitory samples, followed by TCEP. The mean concentration (range) of Σ14OPEs in the 15 air samples was 5.2 (1.0–20) ng m–3, and TCPP was the dominated congener in these samples. The concentration of TCEP and TCPP in air was positively correlated with that in corresponding indoor dust, and OPEs with highly saturated vapor pressures have higher fractions in the air than that in the dust. The estimated daily intakes through dust ingestion, dermal absorption, and inhalation indicated that the exposure to OPEs in indoor environments do not result in significant health risk for the general population in Beijing.