Česká společnost pro hmotnostní spektrometrii

(Česká konference hmotnostní spektrometrie 2024 - WeS-02)
Mapping Chemical Space Sampled by Three Passive Samplers in Wastewater Effluent Using LC-HRMS and Suspect Screening

Pavla Fialová ^1 *, Kateřina Šverclová ², Kateřina Grabicová ¹, Mats Tysklind ³, Branislav Vrana ², Roman Grabic ¹

1. University of South Bohemia in České Budějovice, Faculty of Fisheries and Protection of Waters
2. Masaryk University, Faculty of Science, RECETOX
3. Umeå University, Department of Chemistry

Abstrakt

Passive sampling is a valuable tool for monitoring micropollutants in water, providing time-weighted average concentrations over a sampling period and enabling the detection of low-level contaminants. Combining passive sampling with non-targeted analysis (NTA) or suspect screening broadens the chemical space of identified compounds. This study aims to map the chemical space captured by three passive samplers deployed in wastewater effluent using suspect screening and chemical space modeling. The samplers, with different constructions and sorbents, were deployed side-by-side in the treated effluent of a municipal wastewater treatment plant (500,000 pe) in Brno (Modřice), Czech Republic. Extracts were analyzed by liquid chromatography-high resolution mass spectrometry (LC-HRMS) with full scan and data-independent MS/MS acquisition in both ionization modes. Data were processed in Compound Discoverer 3.3 and screened against an in-house library of over 1500 compounds including pharmaceuticals, pesticides and biocides. Suspect hits were manually processed, and confidence of compound identification was assigned according to the Schymanski scale [1]. Compounds identified at level 1 (confirmed structure by reference standard) and level 2 (probable structure by library spectrum match) were used for chemical space mapping. Suspect screening identified 127 compounds, 66 of which overlapped with the 155 detected by target analysis, allowing a more accurate assessment of the sampled chemical space. All three samplers provided similar chemical space coverage. Combining passive sampling with suspect screening and chemical space modeling offers enhanced insights into the sampled chemical space, providing valuable information for using passive samplers in water environmental monitoring.

* Korespondující autor: fialovap@frov.jcu.cz

Literatura

1. Schymanski, E.L. et al.: Environ Sci Technol 48, 2097–2098 (2014).

Poděkování:

The authors acknowledge the Czech Science Foundation grant No. GACR 20-04676X “Holistic exposure and effect potential assessment of complex chemical mixtures in the aquatic environment”. This work was carried out with the support of VVI CENAKVA Research Infrastructure (ID 90238, MEYS CR, 2023–2026), The authors also thank Research Infrastructure RECETOX RI (LM2023069) financed by The Ministry of Education, Youth and Sports, and Operational Programme Research, Development and Education – project CETOCOEN EXCELLENCE (No CZ.02.1.01/0.0/0.0/17_043/0009632) for supportive background.