Abstract: 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.  

Key words: phthalate esters, gas chromatographic retention time, quantitative structure-retention relationship, molecular electronegativity distance vector