QSPRs for the estimation of subcooled liquid vapor pressures of polycyclic aromatic hydrocarbons, and of polychlorinated benzenes, biphenyls, dibenzo- p-dioxins, and dibenzofurans at environmentally relevant temperatures

Abstract

This study aims to develop estimation procedures for subcooled liquid vapor pressures of polycyclic aromatic hydrocarbons (PAHs), and of polychlorinated benzenes, biphenyls (PCBs), dibenzo- p-dioxines (PCDDs), and dibenzofurans (PCDFs) based on quantitative structure–property relationships (QSPRs) for the subcooled liquid vaporization enthalpy and entropy in terms of simple molecular structure descriptors and the system temperature. It turned out that subcooled liquid vaporization enthalpies and entropies for these compound classes can be estimated from the number of carbon atoms, the number of chlorine atoms, the number of PCB ortho-chlorine atoms and the system temperature. Subcooled liquid vapor pressures at 298 K calculated from the estimated vaporization enthalpies and entropies were equal to directly measured experimental values as well as to experimental values determined by gas chromatographic methods within, on average, 0.15 and 0.12–0.3 log units, respectively.