The uptake of persistent organic pollutants (POPs) from soil by plants allows the development of phytoremediation protocols to rehabilitate contaminated areas. An evaluation is given on the molecular properties of POPs in terms of theoretical molecular descriptors relevant to the uptake from soil and pharmacokinetic behavior in plants. Diverse theoretical descriptors have been reported in the literature employed as independent variables for developing quantitative structure-activity relationship (QSAR) models for predicting the bioconcentration factors (BCFs) of POPs in plants. In this study, statistically significant linear regression models have been developed for the BCF values of 20 polychlorinated dibenzo-p-dioxins/dibenzofurans and 14 polyhalogenated biphenyls in two zucchini varieties based on retrospective data. The relevant parameters have been selected from a set of 1666 DRAGON descriptors. The best regression model, including GETAWAY- and WHIM-type descriptors, displays the following statistical parameters: n = 34, r2 = 0.892, F = 59.95, q2 = 0.756.

Theoretical molecular descriptors relevant to the uptake of persistent organic pollutants from soil by zucchini: A QSAR study

239th National Meeting (2010)

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