Dataset Information

A QSAR-ICE-SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories.

ABSTRACT: Per- and polyfluoroalkyl substances (PFASs) are a class of highly fluorinated aliphatic compounds that are persistent and bioaccumulate, posing a potential threat to the aquatic environment. The electroplating industry is considered to be an important source of PFASs. Due to emerging PFASs and many alternatives, the acute toxicity data for PFASs and their alternatives are relatively limited. In this study, a QSAR-ICE-SSD composite model was constructed by combining quantitative structure-activity relationship (QSAR), interspecies correlation estimation (ICE), and species sensitivity distribution (SSD) models in order to obtain the predicted no-effect concentrations (PNECs) of selected PFASs. The PNECs for the selected PFASs ranged from 0.254 to 6.27 mg/L. The ΣPFAS concentrations ranged from 177 to 983 ng/L in a river close to an electroplating industry in Shenzhen. The ecological risks associated with PFASs in the river were below 2.97 × 10-4.

SUBMITTER: Zhang J

PROVIDER: S-EPMC8587016 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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A QSAR-ICE-SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories.

Zhang Jiawei J Zhang Mengtao M Tao Huanyu H Qi Guanjing G Guo Wei W Ge Hui H Shi Jianghong J

Molecules (Basel, Switzerland) 20211030 21

Per- and polyfluoroalkyl substances (PFASs) are a class of highly fluorinated aliphatic compounds that are persistent and bioaccumulate, posing a potential threat to the aquatic environment. The electroplating industry is considered to be an important source of PFASs. Due to emerging PFASs and many alternatives, the acute toxicity data for PFASs and their alternatives are relatively limited. In this study, a QSAR-ICE-SSD composite model was constructed by combining quantitative structure-activit ...[more]

PMID: 34770982

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Project description:Per- and poly-fluoroalkyl substances (PFAS) encompass a large, heterogenous group of chemicals of potential concern to human health and the environment. Based on information for a few relatively well-understood PFAS such as perfluorooctane sulfonate and perfluorooctanoate, there is ample basis to suspect that at least a subset can be considered persistent, bioaccumulative, and/or toxic. However, data suitable for determining risks in either prospective or retrospective assessments are lacking for the majority of PFAS. In August 2019, the Society of Environmental Toxicology and Chemistry sponsored a workshop that focused on the state-of-the-science supporting risk assessment of PFAS. The present review summarizes discussions concerning the ecotoxicology and ecological risks of PFAS. First, we summarize currently available information relevant to problem formulation/prioritization, exposure, and hazard/effects of PFAS in the context of regulatory and ecological risk assessment activities from around the world. We then describe critical gaps and uncertainties relative to ecological risk assessments for PFAS and propose approaches to address these needs. Recommendations include the development of more comprehensive monitoring programs to support exposure assessment, an emphasis on research to support the formulation of predictive models for bioaccumulation, and the development of in silico, in vitro, and in vivo methods to efficiently assess biological effects for potentially sensitive species/endpoints. Addressing needs associated with assessing the ecological risk of PFAS will require cross-disciplinary approaches that employ both conventional and new methods in an integrated, resource-effective manner. Environ Toxicol Chem 2021;40:564-605. © 2020 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC. This article has been contributed to by US Government employees and their work is in the public domain in the USA.

Project description:Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals in widespread use that have been shown to be toxic to wildlife and humans. Human serum albumin (HSA) is a known transport protein that binds PFAS at various sites, leading to bioaccumulation and long-term toxicity. In silico tools like quantitative structure-activity relationship (QSAR), read-across, and quantitative read-across structure-property relationship (q-RASPR) are proven techniques for modeling chemical toxicity based on experimental data which can be used to predict the toxicity of untested and new chemicals, while at the same time, help to identify the major features responsible for toxicity. Classification-based and regression-based QSAR models are employed in the present study to predict the binding affinities of 24 PFAS to HSA. Regression-based QSAR models revealed that the packing density index (PDI) and quantitative estimation of drug-likeness (QED) descriptors were both positively correlated with higher binding affinity, while the classification-based QSAR model showed the average connectivity index of order 4 (X4A) descriptor was inversely correlated with binding affinity. Whereas molecular docking studies suggested that PFAS with the highest binding affinity to HSA create hydrogen bonds with Arg348 and salt bridges with Arg348 and Arg485, PFAS with lower binding affinity either showed no interactions with either amino acid or only interactions with Arg348. Among the studied PFAS, perfluoroalkyl acids (PFAA) with large carbon chain length (>C10) have one of the lowest binding affinities, compared to PFAA with carbon chain length ranging from 7 to 9, which showed the highest affinity to HSA. Generalized Read-Across (GenRA) was used to predict toxicity outcomes for the top five highest binding affinity PFAS based on 10 structural analogs for each and found that all are predicted as being chronic to sub-chronically toxic to HSA. The developed in silico models presented in this work can provide a framework for designing PFAS alternatives, screening compounds currently in use, and for the study of PFAS mixture toxicity, which is an area of intense research.

Project description:Per- and polyfluoroalkyl substances (PFAS) are widely used in commercial products such textiles, firefighting foams, and surface coatings across the globe and some PFAS are known to be bioaccumulative in aquatic species. The ultimate sink for numerous anthropogenic chemicals is the sediments in lakes, rivers, and oceans. To understand the relationship between sediment and aquatic species, a literature search was performed and biota-sediment accumulation factors (BSAFs) data for 17 taxonomic classes were assembled. The carbonyl and sulfonyl PFAS classes were relatively data rich whereas phosphate (no measurements), ether (one chemical), and fluorotelomer (limited number of chemicals) PFAS classes were data poor. Taxonomic classes of Teleostei and Clitellata had the largest BSAFs whereas Magnoliopsida and Bivalvia had the smallest BSAFs, and BSAF values >1 (kg-OC/kg-wet wt) were very rare. Across all studies, median (±standard deviation) whole-body Teleostei BSAFs for perfluorooctane sulfonic acid and perfluorooctanoic acid (kg-OC/kg-wet wt) were 0.0580 (±0.445, n = 60) and 0.00283 (±0.103,24), respectively. Laboratory-measured BSAFs were consistently larger than field-measured BSAFs, that is, 53 of 67 comparisons were larger (80%). Comparing BSAFs across taxonomic classes, 72% of the BSAFs were significantly different (α = 0.05). Comparing BSAFs within a taxonomic class, BSAFs were significantly different for 63% of the taxonomic classes. Elimination kinetics for benthic invertebrates suggests steady-state conditions might be reached in the 28-day uptake portion of a laboratory bioaccumulation test for some test species. The largest data gaps, beyond limited measurements, are understanding the effects of concentration and mixtures on bioaccumulation from sediments, quantifying the difference, if any, in BSAFs between freshwater and brackish/marine ecosystems, and models for predicting BSAFs based on concentrations in sediment. Environ Toxicol Chem 2023;42:277-295. © 2022 SETAC. This article has been contributed to by U.S. Government employees and their work is in the public domain in the USA.

Dataset Information

A QSAR-ICE-SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories.

Publications

A QSAR-ICE-SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories.

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