Estimation of solubility of organic compounds in 1-octanol
- Univ. of Arizona, Tucson, AZ (United States). Dept. of Pharmaceutical Sciences
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{sub ow}) and water solubility (S{sub 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{sub ow}*S{sub 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 = 1 31) log units, respectively. The difference between ideal solubility and octanol solubility increases as the latter decreases. Regular solution theory, combined with Fedors` group contribution method to estimate solubility parameter of solutes, compensates significantly for the systematic errors resulted from using the ideal solubility. Lack of the needed group interaction parameters prevents application of UNIFAC to about 50 compounds in the data set used in this study.
- OSTI ID:
- 40011
- Report Number(s):
- CONF-9410273-; TRN: IM9520%%206
- Resource Relation:
- Conference: 15. annual meeting of the Society of Environmental Toxicology and Chemistry (SETAC), Denver, CO (United States), 30 Oct - 3 Nov 1994; Other Information: PBD: 1994; Related Information: Is Part Of Society of Environmental Toxicology and Chemistry 15th annual meeting: Abstract book. Ecological risk: Science, policy, law, and perception; PB: 286 p.
- Country of Publication:
- United States
- Language:
- English
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