title: QSAR studies of bioconcentration factors of polychlorinated biphenyls (PCBs) using DFT, PCS and CoMFA.
abstract: The bioconcentration factors (BCFs) of 58 polychlorinated biphenyls (PCBs) were modeled by quantitative structure-activity relationship (QSAR) using density functional theory (DFT), the position of Cl substitution (PCS) and comparative molecular field analysis (CoMFA) methods. All the models were robust and predictive, and especially, the best CoMFA model was significant with a correlation coefficient (R(2)) of 0.926, a cross-validation correlation coefficient (Q(2)) of 0.821 and a root mean square error estimated (RMSE) of 0.235. The results indicate that the electrostatic descriptors play a more significant role in BCFs of PCBs. Additionally, a test set was used to compare the predictive ability of our models to others, and results show that our CoMFA model present the lowest RMSE. Thus, the models obtain in this work can be used to predict the BCFs of remaining 152 PCBs without available experimental values.
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing 210023, Jiangsu, PR China; College of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001, Zhejiang, PR China.
authors.forename: Hui
authors.initials: H
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing 210023, Jiangsu, PR China; College of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001, Zhejiang, PR China.
authors.forename: Hongxia
authors.initials: H
authors.lastname: Liu
authors.affiliation: College of Biological and Chemical Engineering, Jiaxing University, Jiaxing 314001, Zhejiang, PR China.
authors.forename: Ping
authors.initials: P
authors.lastname: Sun
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing 210023, Jiangsu, PR China. Electronic address: wangzun315cn@163.com.
authors.forename: Zunyao
authors.initials: Z
authors.lastname: Wang
mesh_terms: D000818:Animals; D004785:Environmental Pollutants / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D008956:Models, Chemical; D011078:Polychlorinated Biphenyls / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D055672:Static Electricity
chemical_list: D004785:Environmental Pollutants; D011078:Polychlorinated Biphenyls
keywords: Bioconcentration factor; Comparative molecular field analysis (CoMFA); Density functional theory (DFT); Polychlorinated biphenyls; Position of Cl substitution (PCS); QSAR