Comment on "Towards Rational Molecular Design for Reduced Chronic Aquatic Toxicity [Voutchkova et al., Green Chem., 2012, 14, 1001]"

Authors: Sierra Rayne

In their article, Voutchkova et al. (Green Chem., 2012, 14, 1001) claim to use a dataset of 865 neutral organic compounds. Because a substantial proportion of the compounds that the authors do provide molecular identifiers for in their supporting information are not neutral organic compounds as the authors claim, one must reasonably conclude that the true set of ionizable compounds among the total dataset of 865 molecules is likely larger than presented herein. Properties such as the molecular weight, partitioning coefficients between various matrices (where at least one of the matrices is water), aqueous solubility, solvent accessible surface area, polar surface area, molecular volume, number of H-bonds, HOMO/LUMO energies, etc., are all pH dependent (i.e., speciation dependent) for ionizable compounds. Since Voutchkova et al. appear to have conducted all their molecular modeling efforts on the neutral forms of all compounds, the authors appear to have obtained molecular descriptors for speciations of the compounds that are not relevant for the toxicological properties being modeled against.

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[v1] 2013-11-23 19:46:38

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