电镀厂区域内全氟和多氟烷基物质的 PNECs 及其生态风险的 QSAR-ICE-SSD 模型预测
A QSAR-ICE-SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories.
机构信息
State Environmental Protection Key Laboratory of Integrated Surface Water-Groundwater Pollution Control, School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China.
Environmental Engineering Research Centre, Department of Civil Engineering, The University of Hong Kong, Hong Kong 999077, China.
出版信息
Molecules. 2021 Oct 30;26(21):6574. doi: 10.3390/molecules26216574.
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.
全氟和多氟烷基物质（PFASs）是一类高度氟化的脂肪族化合物，具有持久性和生物累积性，对水生环境构成潜在威胁。电镀行业被认为是 PFASs 的重要来源。由于新兴的 PFASs 和许多替代品的出现，PFASs 及其替代品的急性毒性数据相对有限。在这项研究中，通过将定量构效关系（QSAR）、种间相关估计（ICE）和物种敏感性分布（SSD）模型相结合，构建了一个 QSAR-ICE-SSD 复合模型，以获得所选 PFASs 的预测无效应浓度（PNECs）。所选 PFASs 的 PNECs 范围为 0.254 至 6.27 mg/L。在靠近深圳电镀工业区的一条河流中，ΣPFASs 的浓度范围为 177 至 983 ng/L。河流中 PFASs 的生态风险低于 2.97×10。
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