Chromatographic retention times of polychlorinated biphenyls: From structural information to property characterization

Abstract

The paper presents a unitary approach of the use of a Molecular Descriptors Family in structure-property/activity relationships, particularly in modelling the chromatographic retention times of polychlorinated biphenyls. Starting from molecular structure, viewed as a graph, and considering the bonds and bond types, atom types and often the 3D geometry of the molecule, a huge family of molecular descriptors called MDF was calculated. A preliminary selection of MDF members was done by simple linear regression (LR) against the measured property. The best fitted MDF subset is then submitted to multivariate linear regression (MLR) analysis in order to find the best pairs of MDF members that produce a reliable QSPR (Quantitative Structure-Property Relationship) model. The predictive capability was finally tested by randomly splitting of data into training and test sets. The best obtained models are presented and the results are discussed. © 2007 by MDPI.