3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs)

Physico-chemical properties of polychlorinated biphenyls (PCBs) congeners have been extensively studied searching for quantitative structure–property relationships (QSPR). The chemical description of PCBs structure is made in terms of WHIM descriptors, which are 3D molecular descriptors taking into account size, shape, symmetry and atom distribution of the molecules. The regression models have been obtained by optimizing their prediction power and by selecting the best subset of descriptors by genetic algorithm. The results confirm the capability of this approach to give predictive models for important physico-chemical properties, such as relative retention time, log Kow, melting point, total surface area, Henryʹs law constant, solubility, and aqueous activity coefficients.