Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

QDB archive DOI: 10.15152/QDB.188   DOWNLOAD

QsarDB content

Property MlogP: Measured octanol/water partition coefficient as logP

Property logSobs: Aqueous solubility as logS [mol/L]

Eq.1: General solubility equation

Regression model (regression)

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NameTypen

R2

σ

Test set to verify GSEtraining10260.9610.498

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When using this QDB archive, please cite (see details) it together with the original article:

  • Piir, G. Data for: Estimation of aqueous solubility of organic compounds by using the general solubility equation. QsarDB repository, QDB.188. 2016. http://dx.doi.org/10.15152/QDB.188

  • Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509. http://dx.doi.org/10.1016/s0045-6535(02)00118-2

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Title: Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.
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.
URI:http://hdl.handle.net/10967/188
http://dx.doi.org/10.15152/QDB.188
Date:2016-10-07


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