Predictive in silico models for aquatic toxicity of cosmetic and personal care additive mixtures

• Published in: Water research (Oxford) Vol. 236; p. 119981
• Main Authors: Yang, Yu-Ting, Ni, Hong-Gang
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.06.2023
• Subjects: acute toxicity; aquatic environment; Aquatic toxicology; Combined effect; Computer Simulation; Cosmetic and personal care additives; Daphnia magna; data collection; domain; environmental assessment; methylparaben; Mixtures; pollution; prediction; QSAR models; Quantitative Structure-Activity Relationship; quantitative structure-activity relationships; regression analysis; Risk Assessment; support vector machines; synergism; water; Water Pollutants, Chemical - toxicity; ABD; Mixtures; TCS; DBD; PPCP; LV; SVM; Combined effect; SD; MLR; OECD; CPCA; RDF; PLS; RBF; IA; EC50; MDR; GA; KSD; CA; MOA; CCC; pEC50; CI; Cosmetic and personal care additives; QSAR models; RMSE; LOO; CP; AR; BPA; QSAR; CRC; BZP; NOEC; Aquatic toxicology; MPB; HHCB; S-MLR; EPI
• ISSN: 0043-1354; 1879-2448; 1879-2448
• DOI: 10.1016/j.watres.2023.119981

•The synergistic effect of the five CPCAs is mainly caused by methylparaben.•Optimal model can predict the aquatic toxicity of CPCAs mixtures with any ratios.•A comprehensive parameter was brought out for evaluation of QSAR models.•Mixture toxicity is related to RDF descriptor and autocorrelation de...