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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)
Verlagsversion DOI
Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
ISSN (print) / ISBN 0045-6535
e-ISSN 1879-1298
Zeitschrift Chemosphere
Quellenangaben Band: 22, Heft: 9-10, Seiten: 953-957 Artikelnummer: , Supplement: ,
Verlag Elsevier
Verlagsort Kidlington, Oxford
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Computational Biology (ICB)
Institute of Ecological Chemistry (IOEC)