Estimation of the aqueous solubility I: Application to organic nonelectrolytes

• Published in: Journal of pharmaceutical sciences Vol. 90; no. 2; pp. 234 - 252
• Main Authors: Jain, Neera, Yalkowsky, Samuel H.
• Format: Journal Article
• Language: English
• Published: New York Elsevier Inc 01.02.2001; John Wiley & Sons, Inc; Wiley; American Pharmaceutical Association
• Subjects: Biological and medical sciences; estimation; General pharmacology; Medical sciences; nonelectrolytes; Organic Chemicals - chemistry; partitioning; Pharmacology. Drug treatments; Physicochemical properties. Structure-activity relationships; Regression Analysis; Solubility; Thermodynamics; Water - chemistry; estimation; solubility; partitioning; nonelectrolytes; Validation; Estimation; Prediction; Solubility; Partition coefficient; Non electrolyte; Physicochemical properties; Organic compounds
• ISSN: 0022-3549; 1520-6017
• DOI: 10.1002/1520-6017(200102)90:2<234::AID-JPS14>3.0.CO;2-V

The estimation of aqueous solubilities of organic nonelectrolytes by the General Solubility Equation (GSE) as proposed by Valvani and Yalkowsky (1980) is used in this study. The data and assumptions on which the GSE are based are reevaluated, and the equation is revised. The revised GSE is validated on a set of 580 pharmaceutically, environmentally, and industrially relevant nonelectrolytes. The revised equation has a stronger theoretical background and provides a more accurate estimation of aqueous solubility. © 2001 Wiley‐Liss, Inc. and the American Pharmaceutical Association J Pharm Sci 90:234–252, 2001