title: Calculating the Solubilities of Drugs and Drug-Like Compounds in Octanol.
abstract: A modification of the Van't Hoff equation is used to predict the solubility of organic compounds in dry octanol. The new equation describes a linear relationship between the logarithm of the solubility of a solute in octanol to its melting temperature. More than 620 experimentally measured octanol solubilities, collected from the literature, are used to validate the equation without using any regression or fitting. The average absolute error of the prediction is 0.66 log units.
authors.affiliation: Department of Pharmaceutics, College of Pharmacy, University of Arizona, Tucson, Arizona 85721. Electronic address: alantary@pharmacy.arizona.edu.
authors.forename: Doaa
authors.initials: D
authors.lastname: Alantary
authors.affiliation: Department of Pharmaceutics, College of Pharmacy, University of Arizona, Tucson, Arizona 85721.
authors.forename: Samuel
authors.initials: S
authors.lastname: Yalkowsky
mesh_terms: D000465:Algorithms; D003460:Crystallization; D000442:Octanols / Q000737:chemistry*; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D012997:Solvents; D013696:Temperature
chemical_list: D000442:Octanols; D004364:Pharmaceutical Preparations; D012997:Solvents
keywords: QSPR; permeability; physicochemical properties; solubility; structure-property relationship (SPR)