Risk-based prioritization of suspects detected in riverine water using complementary chromatographic techniques

Frederic Been*, Anneli Kruve, Dennis Vughs, Nienke Meekel, Astrid Reus, Anne Zwartsen, Arnoud Wessel, Astrid Fischer, Thomas ter Laak, Andrea M. Brunner

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)


Surface waters are widely used as drinking water sources and hence their quality needs to be continuously monitored. However, current routine monitoring programs are not comprehensive as they generally cover only a limited number of known pollutants and emerging contaminants. This study presents a risk-based approach combining suspect and non-target screening (NTS) to help extend the coverage of current monitoring schemes. In particular, the coverage of NTS was widened by combining three complementary separations modes: Reverse phase (RP), Hydrophilic interaction liquid chromatography (HILIC) and Mixed-mode chromatography (MMC). Suspect lists used were compiled from databases of relevant substances of very high concern (e.g., SVHCs) and the concentration of detected suspects was evaluated based on ionization efficiency prediction. Results show that suspect candidates can be prioritized based on their potential risk (i.e., hazard and exposure) by combining ionization efficiency-based concentration estimation, in vitro toxicity data or, if not available, structural alerts and QSAR.based toxicity predictions. The acquired information shows that NTS analyses have the potential to complement target analyses, allowing to update and adapt current monitoring programs, ultimately leading to improved monitoring of drinking water sources.

Original languageEnglish
Article number117612
Number of pages9
JournalWater Research
Publication statusPublished - 2021


  • Chemical water quality
  • Chromatography
  • Data science
  • HRMS
  • Ionization efficiency
  • Non-target screening
  • Organic micropollutants
  • Surface water


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