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Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes

Environmental Science and Technology

By:
, ,
DOI: 10.1021/es050729d

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Abstract

A volume-fraction-based solvent-water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (V??), is adapted to predict the octanol-water partition coefficient (K ow) from the liquid or supercooled-liquid solute water solubility (Sw), or vice versa. The established correlation is tested for a wide range of industrial compounds and pesticides (e.g., halogenated aliphatic hydrocarbons, alkylbenzenes, halogenated benzenes, ethers, esters, PAHs, PCBs, organochlorines, organophosphates, carbamates, and amidesureas-triazines), which comprise a total of 215 test compounds spanning about 10 orders of magnitude in Sw and 8.5 orders of magnitude in Kow. Except for phenols and alcohols, which require special considerations of the Kow data, the correlation predicts the Kow within 0.1 log units for most compounds, much independent of the compound type or the magnitude in K ow. With reliable Sw and V data for compounds of interest, the correlation provides an effective means for either predicting the unavailable log Kow values or verifying the reliability of the reported log Kow data. ?? 2005 American Chemical Society.

Additional Publication Details

Publication type:
Article
Publication Subtype:
Journal Article
Title:
Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes
Series title:
Environmental Science and Technology
DOI:
10.1021/es050729d
Volume
39
Issue:
22
Year Published:
2005
Language:
English
Larger Work Type:
Article
Larger Work Subtype:
Journal Article
Larger Work Title:
Environmental Science and Technology
First page:
8840
Last page:
8846
Number of Pages:
7