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

• Type: Article in International Scientific Journal
• Date: 2012

Authors

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

Journal

Title: AICHE Journal

Vol. 58 No. 6

Pages: 1929-1938

ISSN: 0001-1541

Publisher: Wiley-Blackwell

Indexing

ISI Proceedings

ISI Web of Knowledge - 26 Citations

ISI Web of Science

Scopus - 33 Citations

Scientific classification

FOS: Engineering and technology

CORDIS: Technological sciences

Associated Projects

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

Other information

Authenticus ID: 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

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10