This study presents a comparison of three mass spectrometry-based analytical approaches-targeted tandem mass spectrometry (MS/MS), high-resolution full scan (HRFS), and data-independent acquisition (DIA)-for the quantification and screening of 74 pharmaceuticals across four environmental water matrices: tap water, river water, and influent and effluent wastewater. The methods were validated in terms of limits of quantification (LOQ), trueness, precision, and matrix effects. MS/MS exhibited the best overall performance, achieving the lowest LOQs (median 0.54 ng/L), highest trueness (median 101 %), and minimal matrix effects, confirming its suitability for routine regulatory monitoring. HRFS and DIA, while showing higher LOQs and variability, provided broader screening capabilities with acceptable trueness for 63 % and 81 % of compounds, respectively, and enabled retrospective data analysis. The methods were applied to real samples from the Živný Stream in the Czech Republic to determine pharmaceutical contamination downstream of a wastewater treatment plant (WWTP).

Department of Aquatic Sciences and Assessment Swedish University of Agricultural Sciences SE 75007 Uppsala Sweden

University of South Bohemia in České Budějovice Faculty of Fisheries and Protection of Waters South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses Zatisi 728 2 389 25 Vodnany Czech Republic

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Malnes D., et al. Occurrence and mass flows of contaminants of emerging concern (CECs) in Sweden's three largest lakes and associated rivers. Chemosphere. 2022;294 PubMed

Couto C.F., Lange L.C., Amaral M.C.S. Occurrence, fate and removal of pharmaceutically active compounds (PhACs) in water and wastewater treatment plants—A review. J. Water Process Eng. 2019;32

Malnes D., et al. Hazard screening of contaminants of emerging concern (CECs) in Sweden’s three largest lakes and their associated rivers. J. Hazard. Mater. 2023;453 PubMed

Figuière R., et al. Risk-based screening for prioritisation of organic micropollutants in Swedish freshwater. J. Hazard. Mater. 2022;429 PubMed

González-Gaya B., et al. Suspect and non-target screening: the last frontier in environmental analysis. Anal. Methods. 2021;13(16):1876–1904. PubMed

Castaño-Ortiz J.M., et al. HRMS-based suspect screening of pharmaceuticals and their transformation products in multiple environmental compartments: an alternative to target analysis? J. Hazard. Mater. 2024;465 PubMed

Gago-Ferrero P., et al. Suspect screening and regulatory databases: a powerful combination to identify emerging micropollutants. Environ. Sci. Technol. 2018;52(12):6881–6894. PubMed

Gago-Ferrero P., et al. Extended suspect and non-target strategies to characterize emerging polar organic contaminants in raw wastewater with LC-HRMS/MS. Environ. Sci. Technol. 2015;49(20):12333–12341. PubMed

Alygizakis N.A., et al. Exploring the potential of a global emerging contaminant early warning network through the use of retrospective suspect screening with high-resolution mass spectrometry. Environ. Sci. Technol. 2018;52(9):5135–5144. PubMed

Alygizakis N.A., et al. Evaluation of chemical and biological contaminants of emerging concern in treated wastewater intended for agricultural reuse. Environ. Int. 2020;138 PubMed

Khan G.A., et al. The development and application of a system for simultaneously determining anti-infectives and nasal decongestants using on-line solid-phase extraction and liquid chromatography-tandem mass spectrometry. J. Pharm. Biomed. Anal. 2012;66:24–32. PubMed

Grabic R., et al. Multi-residue method for trace level determination of pharmaceuticals in environmental samples using liquid chromatography coupled to triple quadrupole mass spectrometry. Talanta. 2012;100:183–195. PubMed

Commission, E. Commission decision of 12 August 2002 implementing council directive 96/23/EC concerning the performance of analytical methods and the interpretation of results. Off. J. Eur. Communities. 2002:8–36. 2002/657/EC: p. L 221.

Bade R., et al. Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water. Talanta. 2015;139:143–149. PubMed

Golovko O., et al. Occurrence and removal of chemicals of emerging concern in wastewater treatment plants and their impact on receiving water systems. Sci. Total Environ. 2021;754 PubMed

Grabicova K., et al. Presence of pharmaceuticals in benthic fauna living in a small stream affected by effluent from a municipal sewage treatment plant. Water Res. 2015;72:145–153. PubMed

Kodešová R., et al. Contamination of water, soil, and plants by micropollutants from reclaimed wastewater and sludge from a wastewater treatment plant. Sci. Total Environ. 2024;907 PubMed

Let M., et al. Bioaccumulation of pharmaceutically active compounds from treated urban wastewaters in aquatic insect larvae and aerial adults. Environ. Sci. Technol. 2025;59(10):5293–5305. PubMed

Grabicová K., et al. Psychoactive pharmaceuticals in aquatic systems: a comparative assessment of environmental monitoring approaches for water and fish. Environ. Pollut. 2020;261 PubMed

Commission Implementing Decision (EU) 2022/1307 of 22 July 2022 establishing a watch list of substances for Union-wide monitoring in the field of water policy pursuant to Directive 2008/105/EC of the European Parliament and of the Council (notified under document C(2022) 5098) (Text with EEA relevance) 2022.

Commission, E. Commission implementing decision (EU) 2018/840 of 5 June 2018 establishing a watch list of substances for Union-wide monitoring in the field of water policy pursuant to directive 2008/105/EC of the European parliament and of the Council and repealing commission implementing decision (EU) 2015/495 (notified under document C(2018) 3362) Off. J. Eur. Union. 2018;L 141:9–12.

Gomez Cortes L., et al. Publications Office of the European Union; 2025. Selection of Substances For the 5th Watch List Under the Water Framework Directive.