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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2010

Autores

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

Revista

Título: Chemosphere

Vol. 79

Páginas: 821-829

ISSN: 0045-6535

Editora: Elsevier

Indexação

ISI Web of Knowledge - 28 Citações

Scopus - 29 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Ciências da terra e ciências do ambiente

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9