Comment on "QSPR Study on the Bioconcentration Factors of Nonionic Organic Compounds in Fish by Characteristic Root Index and Semiempirical Molecular Descriptors"

Authors: Sierra Rayne

In their article, Sacan et al. [J. Chem. Inf. Comput. Sci. 2004, 44, 985-992] construct a quantitative structure-property relationship model to predict the bioconcentration factors of purportedly nonionic organic compounds. A number of the compounds examined by these authors are not nonionic as claimed, but instead have associated pKa values that would render the molecules significantly, and - in some cases - effectively entirely, ionized under conditions relevant for bioconcentration in freshwater and/or marine aquatic systems.

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[v1] 2013-04-03 22:15:51

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