Accurate Prediction of the n-Hexane/Water and 1-Octanol/Water Partition Coefficients of Complex Chemicals Using Molecular Simulation

Monday, October 17, 2011
Exhibit Hall B (Minneapolis Convention Center)
Ioannis G. Economou1, Nuno M. Garrido2, António J. Queimada2, Miguel Jorge2 and Eugenia A. Macedo3, (1)Department of Chemical Engineering, The Petroleum Institute, Abu Dhabi, PO Box 2533, United Arab Emirates, (2)Departamento de Engenharia Química, Universidade do Porto, Porto, Portugal, (3)Departamento de Engenharia Química, Faculdade de Engenharia da Universidade do Porto, Porto, Portugal

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, our 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.

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