有机氯农药的气相色谱保留值与定量结构性质的关系  

Quantitative relationship between gas chromatographic retention time and structural parameters of organic chlorine pesticides

作　　者：逯宝娣[1,2] 李美萍[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：《计算机与应用化学》2008年第10期1265-1268,共4页Computers and Applied Chemistry

基　　金：山西省高校科技研究项目(No．20051201)

摘　　要：用分子电负性距离矢量(molecular electro-negativity distance vector,MEDV)表征有机氯农药的分子结构,运用多元线性回归(multiple linear regression,MLR)技术和逐步回归(stepwise multiple regression,SMR)一起统计检测筛选模型变量,建立28种有机氯农药的气相色谱(GC)保留指数(RI)与MEDV的定量关系模型,模型的相关系数R=0.9398,标准偏差SD=3.9861。然后用留一法和外部样本对模型稳定性检验。留一法交互检验相关系数R_(LOO)=0.9088,SD_(LOO)=4.8679;外部样本的预测结果为:Q_(ext)=0.9393。表明所建模型稳定性和预测能力均良好,表征该类分子的结构特征较好,为建立有机农药的分离、纯化、检测等方法,提供论据。The molecular electro-negativity distance vector （MEDV） was used to describe the chemical structures of 28 organic chlorine pesticides. With the help of multiple linear regression technique and the stepwise multiple regression method, the quantitative structure-property relationship （QSPR） model was established with the correlation coefficient R = 0. 9398. 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. 9088,SDLOO =4. 8679 ,Qext=0. 9393 respectively. The results showed that the MEDV could be applied for the gas chromatographic analysis of organic chlorine pesticides with known molecular structural parameters.

关 键 词：分子电负性距离矢量(MEDV) 有机氯农药 气相色谱(GC)保留值 定量结构性质关系(QSPR) 

分 类 号：O658[理学—分析化学]