TY - JOUR
T1 - Risk-based prioritization of suspects detected in riverine water using complementary chromatographic techniques
AU - Been, Frederic
AU - Kruve, Anneli
AU - Vughs, Dennis
AU - Meekel, Nienke
AU - Reus, Astrid
AU - Zwartsen, Anne
AU - Wessel, Arnoud
AU - Fischer, Astrid
AU - ter Laak, Thomas
AU - Brunner, Andrea M.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - Chemical water quality
KW - Chromatography
KW - Data science
KW - HRMS
KW - Ionization efficiency
KW - Non-target screening
KW - Organic micropollutants
KW - Surface water
UR - http://www.scopus.com/inward/record.url?scp=85114923644&partnerID=8YFLogxK
U2 - 10.1016/j.watres.2021.117612
DO - 10.1016/j.watres.2021.117612
M3 - Article
AN - SCOPUS:85114923644
SN - 0043-1354
VL - 204
JO - Water Research
JF - Water Research
M1 - 117612
ER -