邻苯二甲酸酯类化合物的定量结构-色谱保留关系

A Quantitative Structure-Retention Relationship Study for Prediction of GC Retention Times of Phthalate Esters

应用分子电性距离矢量(MEDV)对16个邻苯二甲酸酯类化合物(PAEs)进行结构表征,通过多元线性回归建立PAEs结构与其气相色谱保留时间的定量结构-色谱保留关系(QSRR)模型;同时采用内部及外部双重验证的办法对所建模型稳定性进行分析和验证,所建立的模型相关系数为0.9110,交互检验相关系数为0.8556,外部样本预测的相关系数为0.8914。结果表明:MEDV能较好地表征该类分子结构信息,所建模型具有良好的稳定性和预测能力,为邻苯二甲酸酯类化合物的气相色谱定性提供了一个便捷的新方法。

The chemical structures of 16 phthalate esters （PAEs） were characterized based on their molecular electronegativity distance vector （MEDV） descriptors. A quantitative structure-retention relationship （QSRR） model for the gas chromatographic retention times of PAEs was established using multiple linear regression. The stability of the established QSRR model was analyzed by both internal and external validation and the model correlation coefficient, leave- one-out cross validation correlation coefficient and external validation correlation coefficient were 0.9110, 0.8556 and 0.8914, respectively. The chemical structures of PAEs could be well characterized their MEDV descriptors. This model had good stability and prediction ability. This study can provide a useful tool for gas chromatographic identification of PAEs.