Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

• Tipo: Artigo em Revista Científica Internacional
• Data: 2012

Autores

Nuno M. Garrido (Autor) FEUP; Ioannis G. Economou (Autor) Outra; António J. Queimada (Autor) FEUP; Miguel Jorge (Autor) FEUP; Eugénia A. Macedo (Autor) FEUP

Revista

Título: AICHE Journal

Vol. 58 Nº 6

Páginas: 1929-1938

ISSN: 0001-1541

Editora: Wiley-Blackwell

Indexação

ISI Proceedings

ISI Web of Knowledge - 26 Citações

ISI Web of Science

Scopus - 33 Citações

Classificação Científica

FOS: Ciências da engenharia e tecnologias

CORDIS: Ciências Tecnológicas

Projetos Associados

LA 20 - Projeto Estratégico-LA 20 - 2011-2012

Outras Informações

ID Authenticus: P-002-9PC

DOI: 10.1002/aic.12718

Abstract (EN): In recent years molecular simulation has emerged as a useful tool to predict physical properties of complex chemical systems. A methodology to estimate the n-hexane/water and 1-octanol/water partition coefficients of environmentally relevant solutes, namely substituted alkyl-aromatic molecules, chlorobenzenes, polychlorinated biphenyls (PCBs) and polychlorinated diphenyl ethers (PCDEs) using molecular simulation is elucidated here. The partition coefficients are calculated based on the absolute solvation Gibbs energies in each phase which are estimated from molecular dynamics simulations employing the thermodynamic integration approach. Very encouraging results, with average absolute deviations of 0.4 log P units are presented. Consequently, this molecular-based approach with a strong physical background can provide reliable prediction of the partition coefficients in different solvent pairs without the a priori knowledge of experimental data. (C) 2011 American Institute of Chemical Engineers AIChE J, 58: 19291938, 2012

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10