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

• Published in: Molecules (Basel, Switzerland) Vol. 26; no. 21; p. 6574
• Main Authors: Zhang, Jiawei, Zhang, Mengtao, Tao, Huanyu, Qi, Guanjing, Guo, Wei, Ge, Hui, Shi, Jianghong
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 30.10.2021; MDPI
• Subjects: Acute toxicity; Aliphatic compounds; Aquatic environment; Bioaccumulation; Chromatography; ecological risk assessment; Electroplating; electroplating industry; Environmental risk; Geographical distribution; Laboratories; Organic chemicals; PFASs; Plating; QSAR–ICE–SSD; Risk assessment; Rivers; Software; Structure-activity relationships; Test methods; Toxicity; United States > US; China
• ISSN: 1420-3049; 1420-3049
• 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 × 10−4.