Estimation of Solubility of Organic Compounds in 1-Octanol

An Li; Sirirat Pinsuwan; Samuel H. Yalkowsky

doi:10.1021/ie00042a026

Estimation of Solubility of Organic Compounds in 1-Octanol

An Li, Sirirat Pinsuwan, Samuel H. Yalkowsky

Pharmacology and Toxicology

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Abstract

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 K_owS_w 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.

Original language	English (US)
Pages (from-to)	915-920
Number of pages	6
Journal	Industrial and Engineering Chemistry Research
Volume	34
Issue number	3
DOIs	https://doi.org/10.1021/ie00042a026
State	Published - Mar 1 1995

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

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abstract = "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 (Kow) and water solubility (Sw) 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.",

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AU - Li, An

AU - Pinsuwan, Sirirat

AU - Yalkowsky, Samuel H.

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N2 - 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 (Kow) and water solubility (Sw) 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.

AB - 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 (Kow) and water solubility (Sw) 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.

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Estimation of Solubility of Organic Compounds in 1-Octanol

Abstract

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