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

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Bernd Schroeder (Author) Other; Luis M N B F Santos (Author) FCUP; Marisa A A Rocha (Author) Other; Mariana B Oliveira (Author) Other; Isabel M Marrucho (Author) Other; Joao A P Coutinho (Author) Other

Journal

Title: Chemosphere

Vol. 79

Pages: 821-829

ISSN: 0045-6535

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 28 Citations

Scopus - 29 Citations

Scientific classification

FOS: Natural sciences > Earth and related Environmental sciences

Other information

Authenticus ID: P-003-6WS

DOI: 10.1016/j.chemosphere.2010.02.059

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9