Issue 8, 2023

Combining predictive and analytical methods to elucidate pharmaceutical biotransformation in activated sludge

Abstract

While man-made chemicals in the environment are ubiquitous and a potential threat to human health and ecosystem integrity, the environmental fate of chemical contaminants such as pharmaceuticals is often poorly understood. Biodegradation processes driven by microbial communities convert chemicals into transformation products (TPs) that may themselves have adverse ecological effects. The detection of TPs formed during biodegradation has been continuously improved thanks to the development of TP prediction algorithms and analytical workflows. Here, we contribute to this advance by (i) reviewing past applications of TP identification workflows, (ii) applying an updated workflow for TP prediction to 42 pharmaceuticals in biodegradation experiments with activated sludge, and (iii) benchmarking 5 different pathway prediction models, comprising 4 prediction models trained on different datasets provided by enviPath, and the state-of-the-art EAWAG pathway prediction system. Using the updated workflow, we could tentatively identify 79 transformation products for 31 pharmaceutical compounds. Compared to previous works, we have further automatized several steps that were previously performed by hand. By benchmarking the enviPath prediction system on experimental data, we demonstrate the usefulness of the pathway prediction tool to generate suspect lists for screening, and we propose new avenues to improve their accuracy. Moreover, we provide a well-documented workflow that can be (i) readily applied to detect transformation products in activated sludge and (ii) potentially extended to other environmental studies.

Graphical abstract: Combining predictive and analytical methods to elucidate pharmaceutical biotransformation in activated sludge

Supplementary files

Article information

Article type
Paper
Submitted
19 apr 2023
Accepted
16 jul 2023
First published
04 aug 2023
This article is Open Access
Creative Commons BY license

Environ. Sci.: Processes Impacts, 2023,25, 1322-1336

Combining predictive and analytical methods to elucidate pharmaceutical biotransformation in activated sludge

L. Trostel, C. Coll, K. Fenner and J. Hafner, Environ. Sci.: Processes Impacts, 2023, 25, 1322 DOI: 10.1039/D3EM00161J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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