Home >> Water Environment Research, Volume 74, Number 3

Evaluation of Three Models for Predicting Newly Determined Octanol-Water Partition Coefficients and Mechanisms for Substituted Aromatic Compounds

Authors: Wu, Chunde; Wei, Dongbin; Liu, Xinhui; Lin, Zhifen; Wang, Liansheng

Source: Water Environment Research, Volume 74, Number 3, May/June 2002 , pp. 242-247(6)

Publisher: Water Environment Federation

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Abstract:

Octanol-water partition coefficients (Kow) of 27 substituted aromatic compounds, including polyhalogenated aromatics, were determined. A molecular connectivity index (MCI), a theoretical linear solvation energy relationship, and a quantum chemical method were applied to model the property and study the partition mechanism. The multiple correction coefficients (r2adj) (≥0.870) and the standard errors (≤0.33) for log Kow indicated that the models were successful. Comparing the three models, the MCI method (including the nondisperse force factor) was the most satisfactory. However, the quantum chemical model based on the potential of the negative atomic charge, total energy, and molecular weight revealed that the molecular bulk properties and electrostatic interaction were the most important factors influencing the partition process.
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    Published as: Sewage Works Journal, 1928 - 1949; Sewage and Industrial Wastes, 1950 - 1959; Journal Water Pollution Control Federation, 1959 - Oct 1989; Research Journal Water Pollution Control Federation, Nov 1989 - 1991; Water Environment Research, 1992 - present.
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