Comparison of aqueous solubility estimation from AQUAFAC and the GSE

Parijat Jain; Kia Sepassi; Samuel H. Yalkowsky

doi:10.1016/j.ijpharm.2008.04.028

Comparison of aqueous solubility estimation from AQUAFAC and the GSE

Parijat Jain, Kia Sepassi, Samuel H. Yalkowsky

Pharmacology and Toxicology

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

17 Scopus citations

Abstract

The GSE (General Solubility Equation) and AQUAFAC (Aqueous Functional Group Activity Coefficients) are two empirical models for aqueous solubility prediction. This study compares the aqueous solubility estimation of a set of 1642 pharmaceutically and environmentally related compounds, using the two methods. The average absolute errors in the solubility prediction are 0.543 log units for AQUAFAC and 0.576 log units for the GSE. About 88.0% of the AQUAFAC solubilities and 83.0% of the GSE molar aqueous solubilities are predicted within one log unit of the observed values. The marginally greater accuracy of AQUAFAC is due to the fact that it utilizes fitted-parameters for many structural fragments and is based on experimental solubility data. The GSE on the other hand is a simpler, non-regression based equation which uses two parameters for solubility prediction.

Original language	English (US)
Pages (from-to)	122-147
Number of pages	26
Journal	International Journal of Pharmaceutics
Volume	360
Issue number	1-2
DOIs	https://doi.org/10.1016/j.ijpharm.2008.04.028
State	Published - Aug 6 2008

Keywords

AQUAFAC
Activity coefficient
Cross-validation
Entropy
GSE
Melting point
Solubility

ASJC Scopus subject areas

Pharmaceutical Science

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10.1016/j.ijpharm.2008.04.028

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title = "Comparison of aqueous solubility estimation from AQUAFAC and the GSE",

abstract = "The GSE (General Solubility Equation) and AQUAFAC (Aqueous Functional Group Activity Coefficients) are two empirical models for aqueous solubility prediction. This study compares the aqueous solubility estimation of a set of 1642 pharmaceutically and environmentally related compounds, using the two methods. The average absolute errors in the solubility prediction are 0.543 log units for AQUAFAC and 0.576 log units for the GSE. About 88.0% of the AQUAFAC solubilities and 83.0% of the GSE molar aqueous solubilities are predicted within one log unit of the observed values. The marginally greater accuracy of AQUAFAC is due to the fact that it utilizes fitted-parameters for many structural fragments and is based on experimental solubility data. The GSE on the other hand is a simpler, non-regression based equation which uses two parameters for solubility prediction.",

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AU - Sepassi, Kia

AU - Yalkowsky, Samuel H.

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N2 - The GSE (General Solubility Equation) and AQUAFAC (Aqueous Functional Group Activity Coefficients) are two empirical models for aqueous solubility prediction. This study compares the aqueous solubility estimation of a set of 1642 pharmaceutically and environmentally related compounds, using the two methods. The average absolute errors in the solubility prediction are 0.543 log units for AQUAFAC and 0.576 log units for the GSE. About 88.0% of the AQUAFAC solubilities and 83.0% of the GSE molar aqueous solubilities are predicted within one log unit of the observed values. The marginally greater accuracy of AQUAFAC is due to the fact that it utilizes fitted-parameters for many structural fragments and is based on experimental solubility data. The GSE on the other hand is a simpler, non-regression based equation which uses two parameters for solubility prediction.

AB - The GSE (General Solubility Equation) and AQUAFAC (Aqueous Functional Group Activity Coefficients) are two empirical models for aqueous solubility prediction. This study compares the aqueous solubility estimation of a set of 1642 pharmaceutically and environmentally related compounds, using the two methods. The average absolute errors in the solubility prediction are 0.543 log units for AQUAFAC and 0.576 log units for the GSE. About 88.0% of the AQUAFAC solubilities and 83.0% of the GSE molar aqueous solubilities are predicted within one log unit of the observed values. The marginally greater accuracy of AQUAFAC is due to the fact that it utilizes fitted-parameters for many structural fragments and is based on experimental solubility data. The GSE on the other hand is a simpler, non-regression based equation which uses two parameters for solubility prediction.

KW - AQUAFAC

KW - Activity coefficient

KW - Cross-validation

KW - Entropy

KW - GSE

KW - Melting point

KW - Solubility

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Comparison of aqueous solubility estimation from AQUAFAC and the GSE

Abstract

Keywords

ASJC Scopus subject areas

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