Solubility and partitioning I: Solubility of nonelectrolytes in water

Samuel H. Yalkowsky; Shri C. Valvani

doi:10.1002/jps.2600690814

Solubility and partitioning I: Solubility of nonelectrolytes in water

Samuel H. Yalkowsky, Shri C. Valvani

Research output: Contribution to journal › Article › peer-review

478 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 ΔS_f 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 (ΔS_f)] 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	https://doi.org/10.1002/jps.2600690814
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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10.1002/jps.2600690814

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title = "Solubility and partitioning I: Solubility of nonelectrolytes in water",

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.",

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note = "Funding Information: Supported in part by Faculty Research Council Grant VF648 from the University of North Carolina at Chapel Hill.",

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doi = "10.1002/jps.2600690814",

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T2 - Solubility of nonelectrolytes in water

AU - Yalkowsky, Samuel H.

AU - Valvani, Shri C.

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PY - 1980/8

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N2 - 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.

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Solubility and partitioning I: Solubility of nonelectrolytes in water

Abstract

Keywords

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