Occurrence and Distribution of Pharmaceuticals and Their Transformation Products in Luxembourgish Surface Waters

Type Article
Date 2021
Language English
Author(s) Singh RandolphORCID1, 2, Lai AdeleneORCID1, 3, Krier Jessy1, Kondić Todor1, Diderich Philippe4, Schymanski Emma L.ORCID1
Affiliation(s) 1 : Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6 avenue du Swing, 4367 Belvaux, Luxembourg
2 : IFREMER (Institut Français de Recherche pour l’Exploitation de la Mer), Laboratoire Biogéochimie des Contaminants Organiques, Rue de l’Ile d’Yeu, BP 21105, Nantes 44311 Cedex 3, France
3 : Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller University, Lessing Strasse 8, 07743 Jena, Germany
4 : Administration de la gestion de l’eau, Ministère de l’Environnement, du Climat et du Développement durable, L-2918 Luxembourg, Luxembourg
Source ACS Environmental Au (2694-2518) (American Chemical Society (ACS)), 2021 , Vol. 1 , N. 1 , P. 58-70
DOI 10.1021/acsenvironau.1c00008
Keyword(s) pharmaceuticals, surface water, suspect screening, HRMS, transformation products, cheminformatics, open source, nontarget screening

Pharmaceuticals and their transformation products (TPs) are continuously released into the aquatic environment via anthropogenic activity. To expand knowledge on the presence of pharmaceuticals and their known TPs in Luxembourgish rivers, 92 samples collected during routine monitoring events between 2019 and 2020 were investigated using nontarget analysis. Water samples were concentrated using solid-phase extraction and then analyzed using liquid chromatography coupled to a high-resolution mass spectrometer. Suspect screening was performed using several open source computational tools and resources including Shinyscreen (https://git-r3lab.uni.lu/eci/shinyscreen/), MetFrag (https://msbi.ipb-halle.de/MetFrag/), PubChemLite (https://zenodo.org/record/4432124), and MassBank (https://massbank.eu/MassBank/). A total of 94 pharmaceuticals, 88 confirmed at a level 1 confidence (86 of which could be quantified, two compounds too low to be quantified) and six identified at level 2a, were found to be present in Luxembourg rivers. Pharmaceutical TPs (12) were also found at a level 2a confidence. The pharmaceuticals were present at median concentrations up to 214 ng/L, with caffeine having a median concentration of 1424 ng/L. Antihypertensive drugs (15), psychoactive drugs (15), and antimicrobials (eight) were the most detected groups of pharmaceuticals. A spatiotemporal analysis of the data revealed areas with higher concentrations of the pharmaceuticals, as well as differences in pharmaceutical concentrations between 2019 and 2020. The results of this work will help guide activities for improving water management in the country and set baseline data for continuous monitoring and screening efforts, as well as for further open data and software developments.

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