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De Facto Water Reuse II: Application of non-targeted and suspect screening workflows for studying the fate and transport of contaminants of emerging concern in environmental waters
Citation:
Brunelle, L., A. Batt, S. Glassmeyer, D. Kolpin, E. Furlong, M. Mills, AND D. Aga. De Facto Water Reuse II: Application of non-targeted and suspect screening workflows for studying the fate and transport of contaminants of emerging concern in environmental waters. SETAC NonTarget 2022, Durham, NC, May 22 - 26, 2022.
Impact/Purpose:
This submission is for an abstract for a poster presentation at the SETAC NonTarget 2022 Focus Group Meeting.
Description:
Wastewater is a point source for many contaminants of emerging concern (CECs) and surface waters receiving their discharge often serve as source water for downstream drinking water treatment plants (DWTPs). Non-targeted chemical analysis methods and suspect screening tools have been developed to capture a range of CECs in environmental water samples using liquid chromatography and quadrupole/time-of-flight mass spectrometry with electrospray ionization. Our workflow has been applied to residence-time weighted samples collected on three separate seasonal sampling events throughout a watershed in Concord, Massachusetts. This sampling design included grab samples collected upstream, at a wastewater treatment plant, the receiving surface water, untreated drinking water, and treated drinking water from the downstream DWTP. The main goal of this work was to examine the occurrence, fate, and transport of CECs throughout the watershed, and prioritize chemicals that occur frequently, or survive drinking water treatment for identification and future targeted method development. Positive and negative ionization modes were both assessed with 1,052 and 888 compounds detected across the three sets of samples collected, respectively. Comparisons show 86 compounds detected by positive ionization in all three sampling seasons/flow conditions, with 94 compounds being detected by negative ionization in all seasons/flow conditions. On average, 84% of positive mode detections and 81% of negative mode detections were highest in abundance in the effluent samples, with 12% and 25% (respectively) detected in only the effluent samples. Fewer than 100 compounds were found to persist through drinking water treatment in at least two seasons/flow conditions, with 18 of those compounds being present in all three sampling periods. Suspect screening tools were applied as a first step to identify compounds detected in the watershed. An in-house database was created for pesticides, pharmaceuticals and personal care products, illicit drugs, drugs of abuse, and anthropogenic markers using over 1,400 analytical standards. The suspect screening database was searched against the detected compounds to confirm identities based on retention time, exact mass, and the collected experimental fragmentation patterns. Utilization of the in-house database provided identification for over 80 of the detected compounds, with further compounds tentatively identified using additional available databases.