有机磷酸酯类化合物定量结构活性相关性的研究

Quantitative structure activity relationship study of organophosphates

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。

Study on quantitative structure-activity relationship （QSAR） of organophosphates （OPs） would be helpful in researching for OPs activity. The molecular electronegativity-distance vector （MEDV） was used to describe the chemical structure of 35 kinds of organophosphates with the help of multiple linear regression （MLR） technique and the stepwise multiple regression （SMR） method to filter variables, the model of QSAR was established with the acute toxicity to housefly （ - lgLC50） of 35 kinds of organophosphates and MEDV. The model was examined by both internal and external validation on its stability. The correlation coefficient of established model, leave-one-out （LOO） cross-validation （CV）, prediction values versus experimental ones of external samples were 0. 978 4, 0. 951 8 and 0. 943 5, respectively, the results showed that the model has a good estimation and prediction capabilities.