Abstract
A novel and rapid approach to characterise the occurrence of contaminants of emerging concern (CECs) in river water is presented using multi-residue targeted analysis and machine learning-assisted in silico suspect screening of passive sampler extracts. Passive samplers (Chemcatcher®) configured with hydrophilic-lipophilic balanced (HLB) sorbents were deployed in the Central London region of the tidal River Thames (UK) catchment in winter and summer campaigns in 2018 and 2019. Extracts were analysed by; (a) a rapid 5.5 min direct injection targeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) method for 164 CECs and (b) a full-scan LC coupled to quadrupole time of flight mass spectrometry (QTOF-MS) method using data-independent acquisition over 15 min. From targeted analysis of grab water samples, a total of 33 pharmaceuticals, illicit drugs, drug metabolites, personal care products and pesticides (including several EU Watch-List chemicals) were identified, and mean concentrations determined at 40 ± 37 ng L-1. For targeted analysis of passive sampler extracts, 65 unique compounds were detected with differences observed between summer and winter campaigns. For suspect screening, 59 additional compounds were shortlisted based on mass spectral database matching, followed by machine learning-assisted retention time prediction. Many of these included additional pharmaceuticals and pesticides, but also new metabolites and industrial chemicals. The novelty in this approach lies in the convenience of using passive samplers together with machine learning-assisted chemical analysis methods for rapid, time-integrated catchment monitoring of CECs.
Highlights
Over 350 000 chemicals and mixtures of chemicals are currently registered for commercial production and use globally.[1]
Abiotic river conditions including pH, temperature, dissolved oxygen, ammonium concentration and ow as well as rainfall data are given in the Electronic supplementary information (ESI) (S4).† Importantly, no sewer over ows were reported before either campaign
The potential for targeted direct LC-MS/MS analysis of river water for 164 CECs was possible for the subsequent detection of 33 compounds at lowmid ng LÀ1 concentrations using small volume injection in 5.5 min
Summary
Over 350 000 chemicals and mixtures of chemicals are currently registered for commercial production and use globally.[1]. Selected contaminants of emerging concern (CECs) have been identi ed such as pharmaceuticals, aDept. Analytical, Environmental & Forensic Sciences, School of Population Health & Environmental Sciences, Faculty of Life Sciences & Medicine, King's College London, 150 Stamford Street, London, SE1 9NH, UK bAgilent Technologies UK Limited, 5500 Lakeside, Cheadle, SK8 3GR, UK cSchool of Chemical Sciences, Dublin City University, Glasnevin, Dublin 9, Ireland dFaculty of Science and Health, University of Portsmouth, White Swan Road, Portsmouth, PO1 2DT, UK eNatural Resources Wales, Faraday Building, Swansea University, Singleton Campus, Swansea SA2 8PP, UK fAgilent Technologies UK Limited, Church Stretton, Essex Road, SY6 6AX, UK gEnvironmental Research Group, School of Public Health, Faculty of Medicine, Imperial College London, 80 Wood Lane, London W12 7TA, UK † Electronic supplementary information (ESI) available.
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