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

Cary T. Chiou, David W. Schmedding, Milton Manes

研究成果: Article同行評審

53 引文 斯高帕斯(Scopus)

摘要

A volume-fraction-based solvent-water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (V̄), 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.

原文English
頁(從 - 到)8840-8846
頁數7
期刊Environmental Science and Technology
39
發行號22
DOIs
出版狀態Published - 2005 11月 15

All Science Journal Classification (ASJC) codes

  • 一般化學
  • 環境化學

指紋

深入研究「Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes」主題。共同形成了獨特的指紋。

引用此