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Due to the multiplicity of biogeochemical processes taking place in anaerobic digestion (AD) systems and limitations of the available analytical techniques, assessing the bioavailability of trace elements (TEs) is challenging. Determination of TE speciation can be facilitated by developing a mathematical model able to consider the physicochemical processes affecting TEs dynamics. A modeling framework based on anaerobic digestion model no 1 (ADM1) has been proposed to predict the biogeochemical fate TEs in AD environments. In particular, the model considers the TE adsorption–desorption reactions with biomass, inerts and mineral precipitates, as well as TE precipitation/dissolution, complexation reactions and biodegradation processes. The developed model was integrated numerically, and numerical simulations have been run to investigate the model behavior. The simulation scenarios predicted the effect of (i) organic matter concentration, (ii) initial TEs concentrations, (iii) initial Ca–Mg concentrations, (iv) initial EDTA concentration, and (v) change in TE binding site density, on cumulative methane production and TE speciation. Finally, experimental data from a real case continuous AD system have been compared to the model predictions. The results prove that this modelling framework can be applied to various AD operations and may also serve as a basis to develop a model-predictive TE dosing strategy. [ABSTRACT FROM AUTHOR]