Estimation of aqueous solubility of organic compounds by using the general solubility equation

Yingqing Ran; Yan He; Gang Yang; Jennifer L.H. Johnson; Samuel H. Yalkowsky

doi:10.1016/S0045-6535(02)00118-2

Estimation of aqueous solubility of organic compounds by using the general solubility equation

Yingqing Ran, Yan He, Gang Yang, Jennifer L.H. Johnson, Samuel H. Yalkowsky

Pharmacology and Toxicology

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

121 Scopus citations

Abstract

The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol-water partition coefficients (K_ow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53 log units, respectively. Thus, with an observed MP and calculated K_ow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.

Original language	English (US)
Pages (from-to)	487-509
Number of pages	23
Journal	Chemosphere
Volume	48
Issue number	5
DOIs	https://doi.org/10.1016/S0045-6535(02)00118-2
State	Published - 2002

Keywords

Aqueous solubility
General solubility equation
Melting point
Octanol-water partition coefficient
Solubility estimation

ASJC Scopus subject areas

Environmental Engineering
Environmental Chemistry
General Chemistry
Pollution
Health, Toxicology and Mutagenesis

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10.1016/S0045-6535(02)00118-2

Cite this

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title = "Estimation of aqueous solubility of organic compounds by using the general solubility equation",

abstract = "The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol-water partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53 log units, respectively. Thus, with an observed MP and calculated Kow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.",

keywords = "Aqueous solubility, General solubility equation, Melting point, Octanol-water partition coefficient, Solubility estimation",

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T1 - Estimation of aqueous solubility of organic compounds by using the general solubility equation

AU - Ran, Yingqing

AU - He, Yan

AU - Yang, Gang

AU - Johnson, Jennifer L.H.

AU - Yalkowsky, Samuel H.

PY - 2002

Y1 - 2002

N2 - The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol-water partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53 log units, respectively. Thus, with an observed MP and calculated Kow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.

AB - The general solubility equation (GSE) proposed by Jain and Yalkowsky was used to estimate aqueous solubility of 1026 non-electrolytes. The only parameters used in the GSE are melting points (MP) and octanol-water partition coefficients (Kow). No fitted parameters and no training set are employed in the GSE. The experimental solubility values were taken from the AQUASOL dATAbASE. The average absolute error and the root-mean-square error in the solubility estimates are 0.38 and 0.53 log units, respectively. Thus, with an observed MP and calculated Kow; the users can obtain a reasonable estimation of the aqueous solubility of any organic non-electrolyte.

KW - Aqueous solubility

KW - General solubility equation

KW - Melting point

KW - Octanol-water partition coefficient

KW - Solubility estimation

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JO - Chemosphere

JF - Chemosphere

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Estimation of aqueous solubility of organic compounds by using the general solubility equation

Abstract

Keywords

ASJC Scopus subject areas

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