Study on the Quantitative Relationship between the Structure and Toxicity of Organophosphorus Pesticide  

作　　者：莫凌云 覃如琼 覃礼堂 曾鸿鹄 梁延鹏 

机构地区：[1]Department of Environmental Science and Engineering,Guilin University of Technology [2]Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology [3]Guangxi Polytechnic of Construction

出　　处：《Chinese Journal of Structural Chemistry》2015年第10期1473-1478,共6页结构化学（英文）

基　　金：the financial support from the National Natural Science Foundation of China(21207024 and 21407032);the Provincial Natural Science Foundation of Guangxi(2014GXNSFAA118060,2014GXNSFBA118233 and 2013GXNSFBA019228)

摘　　要：The molecular electronegativity distance vector（MEDV） was applied to characterize the molecular structures of 30 organophosphorous compounds. Optimum MEDV descriptors were selected by using the variable selection and modeling method based on the prediction（VSMP） technique. The quantitative structure-toxicity relationship（QSTR） model was built for acute toxicity（96h pLC50） of organophosphorous compounds to steelhead. The developed QSTR model with strictly internal and external validations presents relatively high correlation coefficient（R2） of 0.9518, leave-one-out（LOO） cross-validated correlation coefficient（Q2LOO） of 0.9355, and leave-many-out（LMO） cross-validated correlation coefficient（Q2LMO） of 0.9290. The robustness of the model was confirmed by the y-randomization test（R2yrand = 0.0772 and Q2 yrand = –0.5313） and bootstrapping（R2bstr = 0.9502 and Q2 bstr = 0.9177） method. The result of external validation, Q2F1 = 0.9336, Q2F2 = 0.9336, Q2F3 = 0.9447, r2 m = 0.8120, and CCC = 0.9602, shows that the QSTR model has a high predictive ability.The molecular electronegativity distance vector（MEDV） was applied to characterize the molecular structures of 30 organophosphorous compounds. Optimum MEDV descriptors were selected by using the variable selection and modeling method based on the prediction（VSMP） technique. The quantitative structure-toxicity relationship（QSTR） model was built for acute toxicity（96h pLC50） of organophosphorous compounds to steelhead. The developed QSTR model with strictly internal and external validations presents relatively high correlation coefficient（R2） of 0.9518, leave-one-out（LOO） cross-validated correlation coefficient（Q2LOO） of 0.9355, and leave-many-out（LMO） cross-validated correlation coefficient（Q2LMO） of 0.9290. The robustness of the model was confirmed by the y-randomization test（R2yrand = 0.0772 and Q2 yrand = –0.5313） and bootstrapping（R2bstr = 0.9502 and Q2 bstr = 0.9177） method. The result of external validation, Q2F1 = 0.9336, Q2F2 = 0.9336, Q2F3 = 0.9447, r2 m = 0.8120, and CCC = 0.9602, shows that the QSTR model has a high predictive ability.

关 键 词：molecular electronegativity distance vector（MEDV） QSTR ORGANOPHOSPHORUS pLC50 

分 类 号：TQ450.1[化学工程—农药化工]