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Comparative evaluation of methods predicting water solubility for organic compounds

: Müller, M.; Klein, W.


Chemosphere 25 (1992), No.6, pp.769-782 : Tab.,Lit.
ISSN: 0045-6535
ISSN: 0366-7111
Journal Article
Fraunhofer IUCT ( IME) ()
molecular connectivity; partition coefficient; QSAR; validation; water solubility

Two estimation methods for water solubility are compared for several sets of compounds. One method is the well known linear regression of the octanol/water partition coefficient (Pow) and water solubility. The other method uses connectivity indices and atomic and substructural parameters. The comparison revealed that, in general, regressions with partition coefficients yields more reliable results.