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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

QsarDB content

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)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Test set to verify GSE training 1026 0.961 0.498

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dc.date.accessioned 2016-10-07T12:49:41Z
dc.date.available 2016-10-07T12:49:41Z
dc.date.issued 2016-10-07
dc.identifier.uri http://hdl.handle.net/10967/188
dc.identifier.uri http://dx.doi.org/10.15152/QDB.188
dc.description.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.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.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.
qdb.property.endpoint 1. Physical Chemical Properties 1.3. Water solubility en_US
qdb.property.endpoint 1. Physical Chemical Properties 1.6. Octanol-water partition coefficient (Kow) en_US
qdb.descriptor.application ClogP 4 en_US
bibtex.entry article en_US
bibtex.entry.author Ran, Y.
bibtex.entry.author He, Y.
bibtex.entry.author Yang, G.
bibtex.entry.author Johnson, J.L.H.
bibtex.entry.author Yalkowsky, S.H.
bibtex.entry.doi 10.1016/s0045-6535(02)00118-2 en_US
bibtex.entry.journal Chemosphere en_US
bibtex.entry.number 5 en_US
bibtex.entry.pages 487–509 en_US
bibtex.entry.title Estimation of aqueous solubility of organic compounds by using the general solubility equation en_US
bibtex.entry.volume 48 en_US
bibtex.entry.year 2002
qdb.model.type Regression model (regression) en_US


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