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.
- Aqueous solubility—nonelectrolytes, estimation techniques
- Nonelectrolytes—estimation of solubility in water
- Solubility—nonelectrolytes in water, estimation techniques
ASJC Scopus subject areas
- Pharmaceutical Science