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Halfon, E.* ; Altschuh, J. ; Brüggemann, R. ; Karcher, W.*

Estimations of aqueous solubility from N-octanol/water partition coefficients analyzed by the bootstrap method.

Chemosphere 22, 953-957 (1991)
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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
ISSN (print) / ISBN 0045-6535
e-ISSN 1879-1298
Journal Chemosphere
Quellenangaben Volume: 22, Issue: 9-10, Pages: 953-957 Article Number: , Supplement: ,
Publisher Elsevier
Publishing Place Kidlington, Oxford
Reviewing status Peer reviewed
Institute(s) Institute of Computational Biology (ICB)
Institute of Ecological Chemistry (IOEC)