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

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...

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Veröffentlicht in:	Chemosphere (Oxford) 1991, Vol.22 (9), p.953-957
Hauptverfasser:	Halfon, Efraim, Altschuh, Joachim, Brüggemann, Rainer, Karcher, Walter
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Exact sciences and technology General and physical chemistry Solutions
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	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.
ISSN:	0045-6535 1879-1298
DOI:	10.1016/0045-6535(91)90253-A