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

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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  • 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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dc.date.accessioned2016-10-07T12:49:41Z
dc.date.available2016-10-07T12:49:41Z
dc.date.issued2016-10-07
dc.identifier.urihttp://hdl.handle.net/10967/188
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.188
dc.description.abstractThe 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.
dc.publisherGeven Piir
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleRan, 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.property.endpoint1. Physical Chemical Properties 1.3. Water solubilityen_US
qdb.property.endpoint1. Physical Chemical Properties 1.6. Octanol-water partition coefficient (Kow)en_US
qdb.descriptor.applicationClogP 4en_US
bibtex.entryarticleen_US
bibtex.entry.authorRan, Y.
bibtex.entry.authorHe, Y.
bibtex.entry.authorYang, G.
bibtex.entry.authorJohnson, J.L.H.
bibtex.entry.authorYalkowsky, S.H.
bibtex.entry.doi10.1016/s0045-6535(02)00118-2en_US
bibtex.entry.journalChemosphereen_US
bibtex.entry.number5en_US
bibtex.entry.pages487–509en_US
bibtex.entry.titleEstimation of aqueous solubility of organic compounds by using the general solubility equationen_US
bibtex.entry.volume48en_US
bibtex.entry.year2002
qdb.model.typeRegression model (regression)en_US


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