Diffusive‐Dispersive Isotope Fractionation of Chlorinated Ethenes in Groundwater: The Key Role of Incomplete Mixing and Its Multi‐Scale Effects

Biomarkers such as functional gene mRNA (transcripts) and proteins (enzymes) provide direct proof of metabolic regulation during the reductive dechlorination (RD) of chlorinated ethenes (CEs). Yet, current models to simulate their spatiotemporal variability are not flexible enough to mimic the homologous behavior of RDase functional genes. To this end, we developed new enzyme-based kinetics to model the concentrations of CEs together with the transcript and enzyme levels during RD. First, the model was calibrated to existing microcosm data on RD of cis-DCE. The model mirrored the tceA and vcrA gene expression and the production of their enzymes in Dehalococcoides spp. Considering tceA and vcrA as homologous instead of nonhomologous improved fitting of the mRNA time series. Second, CEs and biomarker patterns were explored as a proof of concept under groundwater flow conditions, considering degraders occurring in immobile and mobile states. Under both microcosm and flow conditions, biomarker-rate relationships were nonlinear hysteretic because tceA and vcrA acted as homologous genes. The mobile biomarkers additionally undergo advective-dispersive transport, which increases the nonlinearity and makes the observed patterns even more challenging to interpret. The model offers a thorough mechanistic description of RD while also allowing simulation of spatiotemporal dynamic patterns of various key biomarkers in aquifers.

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Perspectives of compound-specific isotope analysis of organic contaminants for assessing environmental fate and managing chemical pollution

Hofstetter,

Bakkour,

Buchner

et al. 2024

Nat Water

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Diffusive‐Dispersive Isotope Fractionation of Chlorinated Ethenes in Groundwater: The Key Role of Incomplete Mixing and Its Multi‐Scale Effects

Abstract: Compound-specific isotope analysis is widely used in subsurface hydrology to identify or differentiate the sources of pollutants in the subsurface (

Cited by 3 publications

References 99 publications

Low-temperature Aquifer Thermal Energy Storage combined with in situ bioremediation of chlorinated ethenes: Pilot-scale observations and model-based interpretation

Low-temperature Aquifer Thermal Energy Storage combined with in situ bioremediation of chlorinated ethenes: Pilot-scale observations and model-based interpretation

Integrating Enzyme-Based Kinetics in Reactive Transport Models to Simulate Spatiotemporal Dynamics of Biomarkers during Chlorinated Ethene Degradation

Perspectives of compound-specific isotope analysis of organic contaminants for assessing environmental fate and managing chemical pollution

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