Predicting gas chromatographic retention time of polychlorinated dibenzo-p-dioxins from molecular structure

A quantitative structure-property relationship (QSPR) model is developed to correlate the gas chromatographic retention time of polychlorinated dibenzo-p-dioxins, for a non-polar DB-5 fused silica bonded phase capillary column, from molecular descriptors. The best correlation equations involve just two topological descriptors, namely, the Randic index (order 3) and the Kier shape index (order 3). These topological descriptors have definite physical meaning corresponding to different intermolecular interactions. The model predicts the retention times with a correlation coefficient of 0.9950 and a standard error of 0.2550. The model obtained may be applied to the prediction of retention times of other chlorinated dibenzo-p-dioxins not present in the data set used for the development of the present model.