Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches

Type Article
Date 2022-01
Language English
Author(s) Krier JessyORCID1, Singh Randolph1, Kondic Todor1, Lai AdeleneORCID1, 2, Diderich Philippe3, Zhang JianORCID4, Thiessen Paul A.4, Bolton Evan E.4, Schymanski Emma L.1
Affiliation(s) 1 : Univ Luxembourg, Luxembourg Ctr Syst Biomed LCSB, 6 Ave Swing, Luxembourg, Luxembourg.
2 : Friedrich Schiller Univ, Inst Inorgan & Analyt Chem, Lessing Str 8, D-07743 Jena, Germany.
3 : Minist Environm Climate & Sustainable Dev, Water Management Agcy, 1 Ave Rock N Roll, Luxembourg, Luxembourg.
4 : NIH, Natl Ctr Biotechnol Informat, Natl Lib Med, Bethesda, MD 20894 USA.
Source Environment International (0160-4120) (Pergamon-elsevier Science Ltd), 2022-01 , Vol. 158 , P. 106885 (14p.)
DOI 10.1016/j.envint.2021.106885
WOS© Times Cited 4
Keyword(s) Pesticides, Transformation products, Suspect screening, High resolution tandem mass spectrometry, Data mining, Non-target screening

The diversity of hundreds of thousands of potential organic pollutants and the lack of (publicly available) information about many of them is a huge challenge for environmental sciences, engineering, and regulation. Suspect screening based on high-resolution liquid chromatography-mass spectrometry (LC-HRMS) has enormous potential to help characterize the presence of these chemicals in our environment, enabling the detection of known and newly emerging pollutants, as well as their potential transformation products (TPs). Here, suspect list creation (focusing on pesticides relevant for Luxembourg, incorporating data sources in 4 languages) was coupled to an automated retrieval of related TPs from PubChem based on high confidence suspect hits, to screen for pesticides and their TPs in Luxembourgish river samples. A computational workflow was established to combine LC-HRMS analysis and pre-screening of the suspects (including automated quality control steps), with spectral annotation to determine which pesticides and, in a second step, their related TPs may be present in the samples. The data analysis with Shinyscreen (, an open source software developed in house, coupled with custom-made scripts, revealed the presence of 162 potential pesticide masses and 96 potential TP masses in the samples. Further identification of these mass matches was performed using the open source approach MetFrag ( Eventual target analysis of 36 suspects resulted in 31 pesticides and TPs confirmed at Level-1 (highest confidence), and five pesticides and TPs not confirmed due to different retention times. Spatio-temporal analysis of the results showed that TPs and pesticides followed similar trends, with a maximum number of potential detections in July. The highest detections were in the rivers Alzette and Mess and the lowest in the Sure and Eisch. This study (a) added pesticides, classification information and related TPs into the open domain, (b) developed automated open source retrieval methods - both enhancing FAIRness (Findability, Accessibility, Interoperability and Reusability) of the data and methods; and (c) will directly support "L'Administration de la Gestion de l'Eau" on further monitoring steps in Luxembourg.

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Krier Jessy, Singh Randolph, Kondic Todor, Lai Adelene, Diderich Philippe, Zhang Jian, Thiessen Paul A., Bolton Evan E., Schymanski Emma L. (2022). Discovering pesticides and their TPs in Luxembourg waters using open cheminformatics approaches. Environment International, 158, 106885 (14p.). Publisher's official version : , Open Access version :