Relationships between aqueous solubility and octanol-water partition coefficients |
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Authors: | D. Mackay A. Bobra W.Y. Shiu S.H. Yalkowsky |
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Affiliation: | Department of Chemical Engineering and Applied Chemistry University of Toronto Toronto, Ontario, Canada M5S 1A4;The Upjohn Company, Pharmacy Research Dept. Kalamazoo, Michigan 49001 USA |
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Abstract: | The physical chemical equations relating solubility to octanol water partition coefficient are presented and used to develop a new correlation between these quantities which includes a melting point (fugacity ratio) correction. The correlation is satisfactory for 45 organic compounds but it is not applicable to organic acids. When applied to very high molecular weight (> 290) compounds the correlation is less satisfactory; either it is believed because the data are inaccurate or because the tendency for these compounds to partition into organic phases is less than expected. This may have profound environmental implications. |
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