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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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Open Access Green as soon as Postprint is submitted to ZB.

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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

Corresponding Author

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

Non-patent literature Publications

Reviewing status Peer reviewed

Institute(s) Institute of Computational Biology (ICB)
Institute of Ecological Chemistry (IOEC)