CAJ | 학술논문

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0.9435.表明所建QSAR模型稳定性良好.
기우정량결구-활성상관(QSAR)연구유궤린산지류화합물적성질구유중요의의.채용분자전성거리시량(MEDV)표정35충유궤린산지류화합물(OPs)적분자결구,운용다원선성회귀(MLR)기술,동시채용축보회귀결합통계검측사선모형변량,건립35충유궤린산지류화합물대가승급성독성적QSAR모형.채용내외쌍중험증적판법심입분석화검험소득모형은정성,건모계산치、류일법교호교험예측치화외부양본예측치적복상관계수(R)분별위0.978 4、0.951 8화0.9435.표명소건QSAR모형은정성량호.
Study on quantitative structure-activity relationship (QSAR) of organophosphates(OPs)would be helpful in researching forOPs activity.The molecular electronegativity-distance vector(MEDV)was used to describe the chemical structure of 35 kinds of or-ganophosphates with the help of multiple linear regression(MLR)technique and the stepwise multiple regression(SMR)method to fil-ter variables,the model of QSAR was established with the acute toxicity to housefly(-IgLC_(50))of 35 kinds of organophosphates andMEDV.The model was examined by both internal and external validation on its stability.The correlation coefficient of established mod-el,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.