Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS

The methodology for the prediction of properties of environmental relevance of polycyclic aromatic hydrocarbons based on the conductor-like screening model for real solvents (COSMO-RS/COSMO therm) is presented and evaluated, with a special focus on the aqueous solubility of polycyclic aromatic hydrocarbons and related aromatic hydrocarbons (PAHs). It is shown that the solubility predictions as well as their temperature dependence obtained for a set of 12 polycyclic aromatic hydrocarbons and two related aromatic hydrocarbons are in good agreement with the experimental data. (Subcooled) Vapor pressures, Henry’s law constants as well as octanol–water partition coefficients were also estimated and compared with experimental data showing the capability of the model to predict environmental related data with sufficient precision for practical purposes.