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  • Fate of sulfamethoxazole in...
    Rodríguez-Escales, Paula; Sanchez-Vila, Xavier

    Water research (Oxford), 11/2016, Letnik: 105
    Journal Article, Publication

    Degradation of emerging organic compounds in saturated porous media is usually postulated as following simple low-order models. This is a strongly oversimplified, and in some cases plainly incorrect model, that does not consider the fate of the different metabolites. Furthermore, it does not account for the reversibility in the reaction observed in a few emerging organic compounds, where the parent is recovered from the metabolite. One such compound is the antibiotic sulfamethoxazole (SMX). In this paper, we first compile existing experimental data to formulate a complete model for the degradation of SMX in aquifers subject to varying redox conditions, ranging from aerobic to iron reducing. SMX degrades reversibly or irreversibly to a number of metabolites that are specific of the redox state. Reactions are in all cases biologically mediated. We then propose a mathematical model that reproduces the full fate of dissolved SMX subject to anaerobic conditions and that can be used as a first step in emerging compound degradation modeling efforts. The model presented is tested against the results of the batch experiments of Barbieri et al. (2012) and Nödler et al. (2012) displaying a non-monotonic concentration of SMX as a function of time under denitrification conditions, as well as those of Mohatt et al. (2011), under iron reducing conditions. Display omitted •The molecular mechanisms of degradation of SMX under different redox were modelled.•Degradation of SMX is best modelled coupling various non-linear kinetic reactions.•Stable and unstable metabolites under different redox were considered in the model.•Some SMX metabolites were more ecologically toxic than the parent compound.