Novel generalized correlative index used to study the quantitative structure-retention relationship on several persistent organic pollutants

Abstract

Ideas regarding to facing to users and self-regulation are introduced into molecular structural representation. Based on molecular topological structures and branch-connecting types, a novel molecular representing method as generalized correlative index (GCI) has been derived via some definitions as generalized correlative function (GCF), property correlative parameters (PCP), and distance-relational function (DRF). Applying GCI into retention behavior studies for several systems as 115 polychlorinated dibenzofurans, 41 polychlorinated dibenzo-p-dioxins, 62 polychlorinated naphthalenes, and 210 polychlorinated biphenyls, the resulting QSRR models have been found satisfying with all the r (correlative coefficient) and q (cross-validated correlative coefficient) above 0.98. Adaptable to diverse molecular properties, GCI is thus deemed to be superior to represent molecular structures.