ESTIMATION OF SOLUBILITY OF ORGANIC-COMPOUNDS IN 1-OCTANOL

被引：18

作者：

LI, A ^{[1
]}

PINSUWAN, S ^{[1
]}

YALKOWSKY, SH ^{[1
]}

机构：

[1] UNIV ARIZONA,DEPT PHARMACEUT SCI,TUCSON,AZ 85721

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 1995年 / 34卷 / 03期

关键词：

D O I：

10.1021/ie00042a026

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Five methods were evaluated for their ability to estimate the solubility of organic compounds in 1-octanol. OCTASOL is a modified group contribution method developed in this study. Another proposed method uses the product of octanol-water partition coefficient (K-ow) and water solubility (S-w) as the approximate of octanol solubility. The average absolute error of the estimate obtained from using OCTASOL is 0.25 log units for the training set (N = 180), and 0.29 log units for a test set (N = 10). When the KowSw method is used, the error is 0.29 log units (N = 124). Three other approaches (ideal solubility, regular solution theory, and UNIFAC) are also evaluated. Their average absolute errors are 0.85 (N = 209), 0.58 (N = 174), and 0.31 (N = 131) log units, respectively.

引用

页码：915 / 920

页数：6

共 28 条

[1] THE LIMITS OF BIOACCUMULATION OF ORGANIC PIGMENTS IN FISH - THEIR RELATION TO THE PARTITION-COEFFICIENT AND THE SOLUBILITY IN WATER AND OCTANOL [J].