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

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...

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Autores principales:	Jiawei Zhang, Mengtao Zhang, Huanyu Tao, Guanjing Qi, Wei Guo, Hui Ge, Jianghong Shi
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	PFASs QSAR–ICE–SSD electroplating industry ecological risk assessment Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/e660c3489d504d70b16643fcd9ac3031
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id	oai:doaj.org-article:e660c3489d504d70b16643fcd9ac3031
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spelling	oai:doaj.org-article:e660c3489d504d70b16643fcd9ac30312021-11-11T18:33:19ZA QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories10.3390/molecules262165741420-3049https://doaj.org/article/e660c3489d504d70b16643fcd9ac30312021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6574https://doaj.org/toc/1420-3049Per- 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<sup>−4</sup>.Jiawei ZhangMengtao ZhangHuanyu TaoGuanjing QiWei GuoHui GeJianghong ShiMDPI AGarticlePFASsQSAR–ICE–SSDelectroplating industryecological risk assessmentOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6574, p 6574 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	PFASs QSAR–ICE–SSD electroplating industry ecological risk assessment Organic chemistry QD241-441
spellingShingle	PFASs QSAR–ICE–SSD electroplating industry ecological risk assessment Organic chemistry QD241-441 Jiawei Zhang Mengtao Zhang Huanyu Tao Guanjing Qi Wei Guo Hui Ge Jianghong Shi A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories
description	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<sup>−4</sup>.
format	article
author	Jiawei Zhang Mengtao Zhang Huanyu Tao Guanjing Qi Wei Guo Hui Ge Jianghong Shi
author_facet	Jiawei Zhang Mengtao Zhang Huanyu Tao Guanjing Qi Wei Guo Hui Ge Jianghong Shi
author_sort	Jiawei Zhang
title	A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories
title_short	A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories
title_full	A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories
title_fullStr	A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories
title_full_unstemmed	A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories
title_sort	qsar–ice–ssd model prediction of the pnecs for per- and polyfluoroalkyl substances and their ecological risks in an area of electroplating factories
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/e660c3489d504d70b16643fcd9ac3031
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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

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