分子电性作用矢量法用于硝基苯类化合物的毒性研究

基于定量结构-活性相关(QSAR)研究硝基苯类化合物的性质具有重要意义.采用分子电性作用失量(MEIV)表征硝基苯类有机毒物的分子结构,运用多元线性回归建立定量结构毒性相关(QSTR)模型,同时采用逐步回归结合统计检测筛选模型变量,建立了25个硝基苯类化合物对斜生栅藻(Scenedesmusobliquus)的急性毒性与其结构间的回归方程.另外采用内部及外部双重验证的办法深入分析和检验模型的稳定性.建模的复相关系数(R_(cum)~2)、留一法(LOO)交互校验复相关系数(R_(CV)~2)和外部样本校验复相关系数(Q_(ext)~2)分别为0.927、0.872和0.908.表明用MEIV表征硝基苯类有机物分子结构信息较好,所建QSTR模型的稳定性和预测能力良好.

Molecular Electronegativity Interaction Vector and Its Application

Study on quantitative structure-activity relationship (QSAR) of nitro aromatic compounds would be helpful in researching for nitro aromatic activity. The molecular electronegativity-interaction vector (MEIV) was used to describe the chemical structures of 25 nitro aromatic compounds. To study the molecular structure in forecasting the of nitro aromatic for the scenedesmus obliquus. Various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics. Then the models examined by both internal and external validation on their stability. The correlation coefficients (Rcum2) of the built models, leave-one-out (LOO) cross-validation (RCV2) and predicted values versus experimental ones of external samples (Qext2) are 0.927, 0.872 and 0.908. Satisfactory results showed that information related to activity of nitro aromatic compounds could preferably be expressed by MEIV.