Prediction of soot–water partition coefficients for selected persistent organic pollutants from theoretical molecular descriptors

Abstract

Quantitative structure–property relationship (QSPR) models were developed for soot–water partition coefficient ( K SC) values of selected persistent organic pollutants (POPs), i.e. 10 polychlorinated dibenzo- p-dioxins and dibenzofurans, nine polychlorinated biphenyls, four polycyclic aromatic hydrocarbons and two polybrominated diphenyl ethers, using partial least squares (PLS) regression. Quantum chemical descriptors computed by parameterized model revision 3 Hamiltonian method were used as predictor variables. The cross-validated Q cum 2 value for the optimal QSPR model is 0.844, indicating a good predictive capability for the log K SC values of these chemicals. The QSPR results showed that average molecular polarizability ( α), standard heat of formation (Δ H f) and energy of the lowest unoccupied molecular orbital ( E LUMO) have dominant effects on K SC of POPs. The results suggested that log K SC values of POPs increase with the increase of α. Contrarily, log K SC values decrease with the increase of E LUMO and Δ H f of POPs.