Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector

Chemical structures of polychlorinated dibenzodioxin (PCDD) congeners are described by a novel molecular distance edge vector (VMDE), developed in our laboratory, that consists of the modified molecular distance edge parameters based on the identical group as a pseudo-atom instead of a traditional atom. Quantitative structure retention relationships (QSRRs) between the new VMDE parameters and the gas chromatographic retention behavior of PCDDs are then generated by a multiple linear regression method for nonpolar, moderately polar, and polar stationary phases. All QSRR models with a high correlation (R > 0.99) are developed for nonpolar, moderately polar, and polar columns (DB-5, SP-2100, SE-54, and OV-1701). Cross validation with the leave-one-out procedure is performed, and satisfactory results are obtained with high correlation. The obtained results show that the new VMDE vector is adapted to characterize the chemical structure and model the retention behavior of PCDDs on various polar stationary phases.