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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.

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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

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Property MlogP: Measured octanol/water partition coefficient as logP

Compounds: 694 | Models: 0 | Predictions: 0

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

Compounds: 1026 | Models: 1 | Predictions: 1

Eq.1: General solubility equation

Regression model (regression)

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Name Type n

R2

σ

Test set to verify GSE training 1026 0.961 0.498

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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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