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Estimations of aqueous solubility from N-octanol/water partition coefficients analyzed by the bootstrap method.
Chemosphere 22, 953-957 (1991)
A statistical method, the bootstrap is used to test the reliability of QSAR models. Seven property-property relationships (PPRs) for the estimation of the aqueous solubility from the n-octanol/water partition coefficient (and the melting point) were used as an example. The testing data set includes over 350 substances. The result of the bootstrap analysis is straightforward: One PPR turned out to be more reliable than all the others.
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Publication type
Article: Journal article
Document type
Scientific Article
Language
english
Publication Year
1991
HGF-reported in Year
0
ISSN (print) / ISBN
0045-6535
e-ISSN
1879-1298
Journal
Chemosphere
Quellenangaben
Volume: 22,
Issue: 9-10,
Pages: 953-957
Publisher
Elsevier
Publishing Place
Kidlington, Oxford
Reviewing status
Peer reviewed
Institute(s)
Institute of Computational Biology (ICB)
Institute of Ecological Chemistry (IOEC)
Institute of Ecological Chemistry (IOEC)
POF-Topic(s)
30205 - Bioengineering and Digital Health
Research field(s)
Enabling and Novel Technologies
PSP Element(s)
G-503800-001
Scopus ID
0025828421
Erfassungsdatum
1991-12-31