title: Development of Quantitative Structure-Activity Relationship Models for Predicting Chronic Toxicity of Substituted Benzenes to Daphnia Magna.
abstract: The chronic toxicity of anthropogenic molecules such as substituted benzenes to Daphnia magna is a basic eco-toxicity parameter employed to assess their environmental risk. As the experimental methods are laborious, costly, and time-consuming, development in silico models for predicting the chronic toxicity is vitally important. In this study, on the basis of five molecular descriptors and 48 compounds, a quantitative structure-property relationship model that can predict the chronic toxicity of substituted benzenes were developed by employing multiple linear regressions. The correlation coefficient (R (2)) and root-mean square error (RMSE) for the training set were 0.836 and 0.390, respectively. The developed model was validated by employing 10 compounds tested in our lab. The R EXT (2) and RMSE EXT for the validation set were 0.736 and 0.490, respectively. To further characterizing the toxicity mechanism of anthropogenic molecules to Daphnia, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models were developed.
authors.affiliation: Nanjing Institute of Environmental Sciences of MEP, Jiang-Wang-Miao Street, Nanjing, 210042, People's Republic of China.
authors.forename: Deling
authors.initials: D
authors.lastname: Fan
authors.affiliation: Nanjing Institute of Environmental Sciences of MEP, Jiang-Wang-Miao Street, Nanjing, 210042, People's Republic of China. ljn@nies.org.
authors.forename: Jining
authors.initials: J
authors.lastname: Liu
authors.affiliation: Nanjing Institute of Environmental Sciences of MEP, Jiang-Wang-Miao Street, Nanjing, 210042, People's Republic of China.
authors.forename: Lei
authors.initials: L
authors.lastname: Wang
authors.affiliation: Nanjing Institute of Environmental Sciences of MEP, Jiang-Wang-Miao Street, Nanjing, 210042, People's Republic of China.
authors.forename: Xianhai
authors.initials: X
authors.lastname: Yang
authors.affiliation: Nanjing Institute of Environmental Sciences of MEP, Jiang-Wang-Miao Street, Nanjing, 210042, People's Republic of China.
authors.forename: Shenghu
authors.initials: S
authors.lastname: Zhang
authors.affiliation: Department of Environment, Nanjing University, Nanjing, 210032, People's Republic of China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Nanjing Institute of Environmental Sciences of MEP, Jiang-Wang-Miao Street, Nanjing, 210042, People's Republic of China.
authors.forename: Lili
authors.initials: L
authors.lastname: Shi
mesh_terms: D000818:Animals; D001555:Benzene Derivatives / Q000737:chemistry* / Q000633:toxicity*; D003198:Computer Simulation; D003621:Daphnia / Q000187:drug effects*; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D001555:Benzene Derivatives; D014874:Water Pollutants, Chemical
keywords: Chronic toxicity; CoMFA; CoMSIA; Daphnia magna; Quantitative structure–property relationships; Substituted benzenes