Predicting bioconcentration factor values of organic pollutants based on medv descriptors derived QSARs  

作　　者：CUI ShiHai1,2, YANG Jing1, LIU ShuShen2,3 & WANG LianSheng2 1 College of Chemistry and Environment, Nanjing Normal University, Nanjing 210097, China 2 State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University, Nanjing 210093, China 3 Key Laboratory of Yangtze Aquatic Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China 

出　　处：《Science China Chemistry》2007年第5期587-592,共6页中国科学（化学英文版）

基　　金：Supported by the Natural Science Foundation of the Education Commission of Jiangsu Province (Grant No. 07KJB610061);the National Natural Science Founda-tion of China (Grant No. 20577023);the "973" Program (Grant No. 2003CB415002);the "863" Program (Grant No. 2001AA640601-4)

摘　　要：The molecular electronegativity-distance vector (MEDV) is employed todescribe the chemical structure of organic pollutants.Quantitative linear relationships between themolecular descriptors and BCF values are developed by best subset regression and partial leastsquare regression analysis.The main structural factors influencing the bioactivities are -CH2,-X,-Cnot 【,- C not 【,-O-.The high values of r2 and q2_(LOO) present good estimation ability and stabilityof models.The prediction power for external samples is validated by the model developed from thetraining set.The molecular electronegativity-distance vector (MEDV) is employed to describe the chemical structure of organic pollutants. Quantitative linear relationships between the molecular descriptors and BCF values are developed by best subset regression and partial least square regression analysis. The main structural factors influencing the bioactivities are -CH2, -X, -C≮, -C≮, -O-. The high values of r2 and q2LOO present good estimation ability and stability of models. The prediction power for external samples is validated by the model developed from the training set.

关 键 词：POPs  BCF  MEDV  QSAR 

分 类 号：X132[环境科学与工程—环境科学]