Application of Quantitative Structure-Retention Relationships for Reversed-Phase Liquid Chromatographic Separation of Pesticides

Abstract

Quantitative structure-retention relationships (QSRRs) models that predict the reversed-phase liquid chromatographic retention behavior of carboxamides and oxadiazoles are proposed. The intermolecular interaction, isomeric effect and substituent effect were explained by the descriptors determined from calculations with MM+ and AM1 methods. The retention of carboxamides was elucidated by using solvent-accessible surface area and x component of dipole moment. For oxadiazoles, 1-octanol/water partition coefficient (log P) and dipole moment were useful descriptors.