Study on the Quantitative Relationship between the Structure and Toxicity of Organophospho

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

Pesticide①

MO Ling-Yuna,b QIN Ru-Qionga,b,c QIN Li-Tanga,b②iZENG Hong-Hua,b② LIANG Yan-Penga, ba(Department of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China)b(Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology, Guilin 541004, China)c(Guangxi Polytechnic of Construction, Nanning 530003, China)

【摘 要】ABSTRACT：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) of 0.9355, and leave-many-out (LMO) cross-validated correlation coefficient () of 0.9290.The robustness of the model was confirmed by the y-randomization testand model has a high predictive ability.