Improved Prediction of Octanol-Water Partition Coefficients from Liquid-Solute Water Solubilities and Molar Volumes
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- 作者：Cary T. Chiou ; David W. Schmedding ; and Milton Manes
- 刊名：Environmental Science & Technology
- 出版年：2005
- 出版时间：November 15, 2005
- 年：2005
- 卷：39
- 期：22
- 页码：8840 - 8846
- 全文大小：117K
- 年卷期：v.39,no.22(November 15, 2005)
- ISSN：1520-5851
文摘
A volume-fraction-based solvent-water partition modelfor dilute solutes, in which the partition coefficient showsa dependence on solute molar volume (
), is adapted topredict the octanol-water partition coefficient (Kow) fromthe liquid or supercooled-liquid solute water solubility(Sw), or vice versa. The established correlation is testedfor a wide range of industrial compounds and pesticides(e.g., halogenated aliphatic hydrocarbons, alkylbenzenes,halogenated benzenes, ethers, esters, PAHs, PCBs,organochlorines, organophosphates, carbamates, and amides-ureas-triazines), which comprise a total of 215 testcompounds spanning about 10 orders of magnitude in Swand 8.5 orders of magnitude in Kow. Except for phenolsand alcohols, which require special considerations of theKow data, the correlation predicts the Kow within 0.1 logunits for most compounds, much independent of the compoundtype or the magnitude in Kow. With reliable Sw and 
data for compounds of interest, the correlation providesan effective means for either predicting the unavailable logKow values or verifying the reliability of the reported logKow data.
), is adapted topredict the octanol-water partition coefficient (Kow) fromthe liquid or supercooled-liquid solute water solubility(Sw), or vice versa. The established correlation is testedfor a wide range of industrial compounds and pesticides(e.g., halogenated aliphatic hydrocarbons, alkylbenzenes,halogenated benzenes, ethers, esters, PAHs, PCBs,organochlorines, organophosphates, carbamates, and amides-ureas-triazines), which comprise a total of 215 testcompounds spanning about 10 orders of magnitude in Swand 8.5 orders of magnitude in Kow. Except for phenolsand alcohols, which require special considerations of theKow data, the correlation predicts the Kow within 0.1 logunits for most compounds, much independent of the compoundtype or the magnitude in Kow. With reliable Sw and data for compounds of interest, the correlation providesan effective means for either predicting the unavailable logKow values or verifying the reliability of the reported logKow data.