Solubility and partitioning I: Solubility of nonelectrolytes in water

Samuel H. Yalkowsky, Shri C. Valvani

Research output: Contribution to journalArticle

460 Scopus citations

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 languageEnglish (US)
Pages (from-to)912-922
Number of pages11
JournalJournal of pharmaceutical sciences
Volume69
Issue number8
DOIs
StatePublished - Aug 1980
Externally publishedYes

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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