Biotransformation of most organic micropollutants (OMPs) during wastewater treatment is not complete and an unexplained steady decrease of the biotransformation rate with time is reported for many OMPs in different biological processes. To minimize and accurately predict the emission of OMPs into the environment, the mechanisms and limitations behind their biotransformations should be clarified. Aiming to achieve this objective, the present study follows a mechanistic modelling approach, based on the formulation of four models according to different biotransformation hypotheses: Michaelis-Menten kinetics, chemical equilibrium between the parent compound and the transformation product (TP), enzymatic inhibition by the TP, and a limited compound bioavailability due to its sequestration in the solid phase. These models were calibrated and validated with kinetic experiments performed in two different anaerobic systems: continuous reactors enriched with methanogenic biomass and batch assays with anaerobic sludge. Model selection was conducted according to model suitability criteria (goodness of fitting the experimental data, confidence of the estimated parameters, and model parsimony) but also considering mechanistic evidences. The findings suggest that reversibility of the biological reactions and/or sequestration of compounds are likely the causes preventing the complete biotransformation of OMPs, and biotransformation is probably limited by thermodynamics rather than by kinetics. Taking into account its simplicity and broader applicability spectrum, the reversible biotransformation is the proposed model to explain the incomplete biotransformation of OMPs.
Keywords: Bioavailability; Biotransformation mechanism; Incomplete removal; Mathematical modelling; Parameter estimation; Pharmaceuticals.
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