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以分子电性距离矢量(MEDV)有效表征22个有机磷杀虫剂(OPs)的分子结构,应用基于预测的变量选择与模型化(VSMP)方法建立OPs分子结构与小鼠半致死量(pLD50)的定量结构-毒性相关(QSTR)模型.模型的相关系数(R2)为0.981 5、估计均方根误差(RMSE)为0.09,留一法(LOO)交叉验证相关系数Q2为0.967 5,均方根误差(RMSEV)为0.12,说明模型具有良好的稳定性.采用LOO交叉验证、留多法(LMO)交叉验证、自举法和y-随机化对QSTR模型进行内部验证,结果表明模型具有较好的内部稳健性;外部验证表明模型具有较强的预测能力.因此,QSTR模型可预测有机磷杀虫剂类化合物对小鼠的毒性.“,”Molecular electronegativity distance vector (MEDV) was used to characterize the structures of 22 organophosphorous pesticides,and a quantitative structure-toxicity relationship (QSTR) between the MEDV descriptors and the mouse toxicity was developed using variable selection and modeling based on prediction (VSMP).It was found that the QSTR model with a high correlation coefficient of R2 =0.981 5,root mean square error (RMSE) =0.09,and correlation coefficient (Q2) and RMSEV of leave-one-out (LOO) cross-validation is equal to 0.967 5 and 0.12,respectively.The internal validations of LO0 cross-validation,leave-many-out cross-validation,bootstrapping,and y-randomization test indicated that the QSTR model is robust and has no chance correlation.The external validations indicated that the model showed a good predict power.The QSAR model,therefore,can predict the unknown toxicity of organophosphorous pesticides.