有机磷农药的气相色谱保留值与定量结构性质相关研究  

Quantitative Relationship between Gas Chromatographic Retention Time and Structural Parameters of Organophosphorus Pesticides

作　　者：逯宝娣[1,2] 杜文[1] 魏学红[1] 

机构地区：[1]山西大学化学化工学院,山西太原030006 [2]太原科技大学化学与生物工程学院,山西太原030021

出　　处：《山西大学学报（自然科学版）》2008年第4期585-588,共4页Journal of Shanxi University(Natural Science Edition)

基　　金：山西省归国留学基金

摘　　要：用分子电性距离矢量(MEDV)表征有机磷农药的分子结构,运用多元线性回归(MLR)技术和逐步回归(SR)一起统计检测筛选模型变量,建立26种有机磷农药的气相色谱(GC)保留指数(RI)与MEDV的定量关系模型.模型的相关系数R=0.931 1.留一法交互检验相关系数RLOO=0.854 4,SDLOO=3.296 2;外部样本的预测结果为:Qext=0.911 6.表明,所建模型稳定性和预测能力均良好,MEDV能较好地表征该类分子的结构特征.The molecular electro-negativity distance vector （MEDV） was used to describe the chemical structures of 26 organic phosphorus pesticides. With multiple linear regression and stepwise multiple regression methods,the quantitative structure-property relationship （QSPR） model was established with the correlation coefficient R=0. 931 1. The leave-one-out （LOO） cross-validation （CV） technique was employed to validate the stability of the QSPR model. The correlation coefficients and the standard deviation are RLOO= 0. 854 4,SDLOO= 3. 296 2 ,Qext= 0. 911 6 respectively. The results show that the MEDV could be applied for the gas chromatographic analysis of organophosphorus pesticides with known molecular structural parameters.

关 键 词：分子电性距离矢量(MEDV) 有机磷农药 气相色谱(GC)保留值 定量结构性质相关(QSPR) 

分 类 号：O621.3[理学—有机化学]