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Author(s): Bernd Schroeder
Luis M N B F Santos
Marisa A A Rocha
Mariana B Oliveira
Isabel M Marrucho
Joao A P Coutinho
Title: Prediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS
Issue Date: 2010
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.
Subject: Ciências da terra e ciências do ambiente
Earth and related Environmental sciences
Scientific areas: Ciências exactas e naturais::Ciências da terra e ciências do ambiente
Natural sciences::Earth and related Environmental sciences
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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