title: Linear and nonlinear models for predicting fish bioconcentration factors for pesticides.
abstract: This work is devoted to the applications of the multiple linear regression (MLR), multilayer perceptron neural network (MLP NN) and projection pursuit regression (PPR) to quantitative structure-property relationship analysis of bioconcentration factors (BCFs) of pesticides tested on Bluegill (Lepomis macrochirus). Molecular descriptors of a total of 107 pesticides were calculated with the DRAGON Software and selected by inverse enhanced replacement method. Based on the selected DRAGON descriptors, a linear model was built by MLR, nonlinear models were developed using MLP NN and PPR. The robustness of the obtained models was assessed by cross-validation and external validation using test set. Outliers were also examined and deleted to improve predictive power. Comparative results revealed that PPR achieved the most accurate predictions. This study offers useful models and information for BCF prediction, risk assessment, and pesticide formulation.
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou, 450001, China; Key Laboratory of Environmental Medicine Engineering, Ministry of Education, School of Public Health, Southeast University, Nanjing, 210009, China.
authors.forename: Jintao
authors.initials: J
authors.lastname: Yuan
authors.affiliation: Shangqiu Medical College, Shangqiu, Henan Province 476100, China.
authors.forename: Chun
authors.initials: C
authors.lastname: Xie
authors.affiliation: Key Laboratory of Environmental Medicine Engineering, Ministry of Education, School of Public Health, Southeast University, Nanjing, 210009, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Environmental Medicine Engineering, Ministry of Education, School of Public Health, Southeast University, Nanjing, 210009, China.
authors.forename: Jinfang
authors.initials: J
authors.lastname: Sun
authors.affiliation: Shangqiu Medical College, Shangqiu, Henan Province 476100, China.
authors.forename: Xuejie
authors.initials: X
authors.lastname: Yuan
authors.affiliation: Key Laboratory of Natural Medicine and Immune-Engineering of Henan Province, Henan University, Kaifeng, Henan 475004, China.
authors.forename: Shuling
authors.initials: S
authors.lastname: Yu
authors.affiliation: Shenzhen Prevention and Treatment Center for Occupational Diseases, Shenzhen, Guangdong 518001, China.
authors.forename: Yingbiao
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou, 450001, China.
authors.forename: Yunyuan
authors.initials: Y
authors.lastname: Cao
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou, 450001, China.
authors.forename: Xingchen
authors.initials: X
authors.lastname: Yu
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou, 450001, China.
authors.forename: Xuan
authors.initials: X
authors.lastname: Yang
authors.affiliation: School of Public Health, Zhengzhou University, Zhengzhou, 450001, China. Electronic address: yaowu@zzu.edu.cn.
authors.forename: Wu
authors.initials: W
authors.lastname: Yao
mesh_terms: D000818:Animals; D005399:Fishes / Q000378:metabolism*; D016014:Linear Models; D017711:Nonlinear Dynamics; D010575:Pesticides / Q000737:chemistry / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012984:Software
chemical_list: D010575:Pesticides
keywords: Bioconcentration factor; Multilayer perceptron neural network; Multiple linear regression; Projection pursuit regression