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Computational Model For Chromatographic Relative Retention Time of Polychlorinated Biphenyls Using Sub-structural Molecular Fragments

Saaidpour S.

Computational Methods in Science and Technology

2016

Vol. 22, No. 1

41--53

Quantitative structure-retention relationship (QSRR) analysis is a useful technique capable of relating chromatographic retention time to the chemical structure of a solute. Using the sub-structural molecular fragments (SMF) derived directly from the molecular structures, the gas chromatographic relative retention times (RRTs) of 209 polychlorinated biphenyls (PCBs) on the SE-54 stationary phase were calculated. An eight-variable regression equation with the correlation coefficient of 0.9945 and the root mean square errors of 0.0134 was developed. Forward and backward stepwise regression variable selection and multi-linear regression analysis (MLRA) are combined to describe the effect of molecular structure on the RRT of PCB according to the QSRR method. To quantitatively relate RRT with the molecular structure MLR analysis is performed on the set of 163 sub-structural molecular fragments (SMF) provided by the ISIDA software. The eight fragments selected by variable subset selection, all belonging to the sub-fragments, adequately represent the structural factors influencing the affinity of PCB to SE-54 stationary phase in the separation process. Finally, a QSRR model is selected based on leave-one-out cross-validation and its prediction ability is further tested on 42 representative compounds excluded from model calibration. The prediction results from the MLR model are in good agreement with the experimental values. By applying the MLR method we can predict the test set with squared cross validated correlation coefficient (Q2 ext) of 0.9913 and root mean square error (RMSE) of 0.0169.