Calculating the Solubilities of Drugs and Drug-Like Compounds in Octanol

Doaa Alantary; Samuel Yalkowsky

doi:10.1016/j.xphs.2016.02.002

Calculating the Solubilities of Drugs and Drug-Like Compounds in Octanol

Doaa Alantary, Samuel Yalkowsky

Pharmacology and Toxicology

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

5 Scopus citations

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.

Original language	English (US)
Pages (from-to)	2770-2773
Number of pages	4
Journal	Journal of pharmaceutical sciences
Volume	105
Issue number	9
DOIs	https://doi.org/10.1016/j.xphs.2016.02.002
State	Published - Sep 1 2016

Keywords

QSPR
permeability
physicochemical properties
solubility
structure-property relationship (SPR)

ASJC Scopus subject areas

Pharmaceutical Science

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10.1016/j.xphs.2016.02.002

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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.",

keywords = "QSPR, permeability, physicochemical properties, solubility, structure-property relationship (SPR)",

author = "Doaa Alantary and Samuel Yalkowsky",

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AU - Yalkowsky, Samuel

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N2 - 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.

AB - 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.

KW - QSPR

KW - permeability

KW - physicochemical properties

KW - solubility

KW - structure-property relationship (SPR)

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JO - Journal of pharmaceutical sciences

JF - Journal of pharmaceutical sciences

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ER -

Calculating the Solubilities of Drugs and Drug-Like Compounds in Octanol

Abstract

Keywords

ASJC Scopus subject areas

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