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De Facto Water Reuse I - Development of non-targeted and suspect screening workflows for chemical prioritization in environmental water samples
Citation:
Batt, A., L. Brunelle, S. Glassmeyer, E. Furlong, D. Kolpin, M. Mills, D. Alvarez, AND D. Aga. De Facto Water Reuse I - Development of non-targeted and suspect screening workflows for chemical prioritization in environmental water samples. Presented at SETAC NonTarget 2022, Durham, NC, May 22 - 26, 2022.
Impact/Purpose:
This is a poster presentation for the SETAC NonTarget 2022 Focus Group Meeting. Clearence is needed by May 16th at the latest.
Description:
The analysis of contaminants of emerging concern (CECs) has been an ongoing priority due to their potential for adverse effects on human health and wildlife. 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. We have developed non-targeted chemical screening tools to look for a broad range of possible CECs present in environmental waters using liquid chromatography and quadrupole/time of flight mass spectrometry with electrospray ionization (LC-QTOF-EI). The applications of this method will serve as a first step in prioritizing CECs for future targeted methods development and determining potential risk to human health and aquatic ecosystems. Two chromatographic techniques were evaluated, including reverse phase C18 and hydrophilic interaction liquid chromatography (HILIC) to capture the more polar CECs that may be present in water. Optimal method properties needed for data analysis and assessment workflow, including blank subtraction, retention time monitoring, replicate injections, peak alignment, and sequence set up with sample randomization were investigated. An extensive suspect screening library of over 1,400 possible CECs, including pesticides, pharmaceuticals and personal care products, illicit drugs and drugs of abuse, and various anthropogenic markers was developed to compliment the non-targeted workflow. The suspect screening library was created using analytical reference standards to produce a searchable database with retention times and experimental fragmentation data for each compound. The non-targeted methods were developed using environmental samples collected with polar organic chemical integrative samplers (POCIS), and these samples included surface water, wastewater treatment plant effluent, untreated drinking water, and treated drinking water. The corresponding analysis of these samples with the suspect screening standards were used to optimize method conditions and assess performance.