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/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.
Schröder
Bernd
B
CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal. bschrode@fc.up.pt <bschrode@fc.up.pt>
Santos
Luís M N B F
LM
Rocha
Marisa A A
MA
Oliveira
Mariana B
MB
Marrucho
Isabel M
IM
Coutinho
João A P
JA
D004785:Environmental Pollutants / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D012995:Solubility; D013696:Temperature; D055548:Vapor Pressure
D004785:Environmental Pollutants; D011084:Polycyclic Aromatic Hydrocarbons