Experimental Determination of Octanol–Water Partition Coefficients of Selected Natural Toxins

Published on Feb 25, 2020in Journal of Chemical & Engineering Data2.369
· DOI :10.1021/ACS.JCED.9B01129
Carina D. Schönsee3
Estimated H-index: 3
,
Thomas D. Bucheli55
Estimated H-index: 55
Sources
Abstract
Natural toxins are widely occurring, highly diverse organic compounds produced by, for example, plants or fungi. In predictive environmental fate and risk assessment of organic chemicals for regulatory purposes, the octanol–water partition coefficient (Kow) remains one of the key parameters. However, experimental data for natural toxins are largely missing, and the current estimation models for Kow show limited applicability for multifunctional, ionizable compounds. Thus, log Kow data were first experimentally derived for a diverse set of 45 largely ionizable natural toxins and then compared with the predicted values from three different models (KOWWIN, ACD/Percepta, and Chemicalize). Both approaches were critically evaluated with regard to their applicability for multifunctional, ionizable compounds. The miniaturized shake-flask approach allowed reliable quantification of pH-dependent partitioning behavior for neutral, acidic, and basic ionizable natural toxins. All the analyzed toxins are rather polar w...
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