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基于定量结构-活性相关(QSAR)研究有机磷酸酯类化合物的性质具有重要意义。采用分子电性距离矢量(MEDV)表征35种有机磷酸酯类化合物(OPs)的分子结构,运用多元线性回归(MLR)技术,同时采用逐步回归结合统计检测筛选模型变量,建立35种有机磷酸酯类化合物对家蝇急性毒性的QSAR模型。采用内外双重验证的办法深入分析和检验所得模型稳定性,建模计算值、留一法交互校验预测值和外部样本预测值的复相关系数(R)分别为0.978 4、0.951 8和0.943 5。表明所建QSAR模型稳定性良好。
It is of great importance to study the properties of organophosphates based on QSAR. The molecular structure of 35 kinds of organophosphates (OPs) was characterized by using molecular electrical distance vector (MEDV). Multiple linear regression (MLR) was used to detect the model variables with stepwise regression and statistical analysis. 35 kinds of organophosphates QSAR model of acute toxicity of compounds to house flies. The internal correlation and external double verification methods were used to analyze and test the stability of the model and the calculated correlations (R) of 0.978 4, 0.951 8 and 0.943 5 respectively . The results show that the constructed QSAR model has good stability.