abstract
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/COSMOtherm) 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. (C) 2010 Elsevier Ltd. All rights reserved.
keywords
EQUATION-OF-STATE; PRESSURIZED HOT-WATER; LIQUID-LIQUID EQUILIBRIA; HENRYS LAW CONSTANTS; AQUEOUS SOLUBILITY; VAPOR-PRESSURES; IONIC LIQUIDS; TEMPERATURE-DEPENDENCE; ACTIVITY-COEFFICIENTS; PERTURBATION-THEORY
subject category
Environmental Sciences & Ecology
authors
Schroeder, B; Santos, LMNBF; Rocha, MAA; Oliveira, MB; Marrucho, IM; Coutinho, JAP
our authors
Bernd Schroder
Post-doc Fellowship
Isabel Maria Delgado Jana Marrucho Ferreira
Full professor
Mariana Belo Oliveira
Post-doc Fellowshipacknowledgements
Mariana B. Oliveira acknowledges Fundacao para a Ciencia e a Tecnologia (FCT) through her PhD (SFRH/BD/29062/2006) scholarship. Marisa A.A. Rocha appreciates financial support of FCT for project PTDC/EQU-FTT/65252/2006. Bernd Schroder is grateful to FCT and the European Social Fund (ESF) under the 3rd Community Support Framework (CSF), for the award of a Post-Doc scholarship SFRH/BPD/38637/2007).