有机磷酸酯类化合物气相色谱定量结构保留关系研究

Molecular electronegativity-distance vector for quantitative structure-retention relationship of organophosphates

采用分子电性距离矢量(MEDV)表征有机磷酸酯类化合物的分子结构,运用多元线性回归建立定量结构-色谱保留关系(QSRR)模型,同时采用逐步回归结合统计检测对模型进行变量筛选,建立了35个有机磷酸酯类化合物在3种不同固定相(OV-101,DB-1701和DB-WX)上气相色谱保留指数(RI)与MEDV的定量相关模型.在3种固定相上的QSRR模型的建模计算值复相关系数(R)、留一法(leave-one-out)交互校验复相关系数(QCV)分别为0.998 0和0.995 1(OV-101);0.996 3和0.989 6(DB-1701);0.993 7和0.984 1(DB-WX),表明模型具有良好估计能力与稳定性.

The molecular electronegativity-distance vector （MEDV） was used to describe the chemical structure of 35 organophosphates （OPs）. Various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics. The correlation coefficients （R） of the built models and leave-one-out （LOO） cross-validation （CV）, are 0. 998 0 and 0. 995 1 on OV-101; 0. 996 3 and 0. 989 6 on DB-1701; 0. 993 7 and 0. 984 1 on DB-WX,respectively. The models have favorable estimation stability and good prediction capabilities. Satisfactory results showed that information related to retention data of OPs could preferably be expressed by MEDV. MEDV can be a useful structural expression technique for quantitative structure retention （activity or property） relationships （QSRR/QSAR/QSPR） and which may be applicable to the molecular structural characterization and chromatogram retention prediction.