Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
Prediction of the n-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
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DOI：
10.1002/aic.12718
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发表时间：
2012-06-01
期刊：
影响因子：
3.7
通讯作者：
Macedo, Eugenia A.
中科院分区：
文献类型：
--
作者：
Garrido, Nuno M.;Economou, Ioannis G.;Macedo, Eugenia A.
近年来，分子模拟已成为预测复杂化学系统物理性质的有用工具。本文阐明了一种使用分子模拟估算环境相关溶质（即取代的烷基芳香族分子、氯苯、多氯联苯 (PCB) 和多氯二苯醚 (PCDE)）的正己烷/水和 1-辛醇/水分配系数的方法。分配系数是根据每个相中的绝对溶剂化吉布斯能量计算的，该能量是通过采用热力学积分方法的分子动力学模拟估计的。呈现出非常令人鼓舞的结果，平均绝对偏差为 0.4 log P 单位。因此，这种具有强大物理背景的基于分子的方法可以在没有实验数据的先验知识的情况下提供不同溶剂对中分配系数的可靠预测。 (C) 2011 美国化学工程师学会 AIChE J, 58: 19291938, 2012
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