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Utilization of non-targeted analysis and suspect screening tools to examine fate of contaminants of emerging concern during de facto water reuse
Citation:
Brunelle, L., A. Batt, A. Chao, S. Glassmeyer, N. Quinete, D. Alvarez, D. Kolpin, E. Furlong, M. Mills, AND D. Aga. Utilization of non-targeted analysis and suspect screening tools to examine fate of contaminants of emerging concern during de facto water reuse. Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy (PITTCON), San Diego, CA, February 24 - 28, 2024.
Impact/Purpose:
This clearance submission is for an invited talk at the Pittsburgh Conference on Analytical Chemistry and Applied Spectroscopy in February, 2024.
Description:
The analysis of contaminants of emerging concern (CECs) has been an ongoing priority due to their potential for adverse effects on environmental and human health. Wastewater is a source for many CECs, and surface waters that receive wastewater discharge often serve as source water for downstream drinking water treatment plants. With many tens of thousands of chemicals in use today, prioritizing specific chemicals or mixtures of chemicals that should be targeted for analysis has become increasingly difficult. Non-targeted chemical analysis methods and suspect screening tools have been developed to capture a range of CECs using liquid chromatography and quadrupole/time-of-flight mass spectrometry with electrospray ionization. An extensive suspect screening library, based on reference standards, of over 1,400 possible CECs including pesticides, pharmaceuticals, drugs of abuse, PFAS, and various anthropogenic markers was developed to complement the non-target workflow. Our workflow was applied to residence-time weighted grab samples and companion polar organic chemical integrative samplers (POCIS) collected on three separate sampling events along a surface water flowpath representative of de facto water reuse, to examine the occurrence, fate, and transport of CECs throughout the watershed. K-means clustering analysis was used to identify patterns in chemical occurrences across sampling sites and events. Chemical features that occurred frequently or survived drinking water treatment were prioritized for identification, resulting in the identification of over 100 CECs in the watershed, including 28 CECs in treated drinking water. This study design coupled with advanced analytical chemistry tools provided important insight on chemicals found in drinking water and their potential sources, which can be used to help prioritize chemicals for further study.