Estimation of the aqueous solubilities from partition coefficients
- Univ. of Arizona, Tucson, AZ (United States). College of Pharmacy
A number of relationships for the prediction of the aqueous solubility of organic compounds have been proposed. These are reviewed in terms of their accuracy as well as their range of applicability. A semi-empirical equation is developed for the estimation of the solubility of organic compounds in water, SW, as a function of the octanol-water partition coefficient, KOW, and melting point, NT. log S{sub w}(M/L) = {minus}0.01 (ND-25) {minus} log Y.{sub ow} + 0.8. The ideal component of this equation is based upon the Clausius-Clapyron equation and the assumption that Waiden`s Rule holds for rigid molecules. The aqueous activity coefficient is assumed to be equal to the reciprocal of the octanol-water partition coefficient. The above equation has been tested and found to be applicable to a very large number of organic compounds covering a wide range of structural categories. It has also been found by independent workers to be the most accurate method available for predicting solubility.
- OSTI ID:
- 49563
- Report Number(s):
- CONF-9410273--
- Country of Publication:
- United States
- Language:
- English
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