Abstract
On the basis of a semiempirical analysis, an equation was obtained that enables the estimation of the aqueous solubility of either liquid or crystalline organic nonelectrolytes: (Formula Presented.) where log PC and ΔSf are estimated from the chemical structure and MP is either known or experimentally determined. Analysis of this equation provides a means of assessing the role of crystal structure [as reflected by the melting point (MP) and the entropy of fusion (ΔSf)] and of the activity coefficient [as reflected by the octanol‐water partition coefficient (PC)] in controlling the aqueous solubility of a drug. Techniques are also provided for estimating the entropy of fusion of organic compounds.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 912-922 |
| Number of pages | 11 |
| Journal | Journal of pharmaceutical sciences |
| Volume | 69 |
| Issue number | 8 |
| DOIs | |
| State | Published - Aug 1980 |
| Externally published | Yes |
Keywords
- Aqueous solubility—nonelectrolytes, estimation techniques
- Nonelectrolytes—estimation of solubility in water
- Solubility—nonelectrolytes in water, estimation techniques
ASJC Scopus subject areas
- Pharmaceutical Science
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Cite this
Yalkowsky, S. H., & Valvani, S. C. (1980). Solubility and partitioning I: Solubility of nonelectrolytes in water. Journal of pharmaceutical sciences, 69(8), 912-922. https://doi.org/10.1002/jps.2600690814