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32 ENVIRONMENTAL LABORATORY learning in ecotoxicology even though they have several benefi ts.


It is a disruptive technology and holds much potential, especially to help prioritise laboratory-based experimental ERA. It could also be used to rapidly assess management strategies for hazardous substances, for example, through in silico prediction of removal during wastewater treatment, as well as compound stability, (bio)transformation and distribution in the environment. This could also be integrated earlier in the product design pipeline to potentially risk assess new candidate chemicals. We have recently successfully used it to help estimate toxic or effect pressure from several emerging contaminants detected in real water samples as part of persistent, bioaccumulative and toxicity (PBT) assessments.


Certainly, there are issues to overcome, including approaches to determine suitable model inputs, interrogability for deeper mechanistic understanding of how models work, predictive accuracy for new compounds and generalisability across compartments, locations and/or species. However, at least for now, it is a very worthwhile option to explore and it is vital to properly validate it fi rst and down the line perhaps use it in combination with more accepted laboratory-based approaches.


Conclusion:


Monitoring and mitigating our exposure to emerging contaminants is essential for the future of human and wildlife health. While researchers have already uncovered consequences of some of these contaminants to our environment, there are a plethora of unknown chemicals we are exposed to which we have almost no information on still. Further information and a paradigm shift in our thinking about lifecycle assessment of chemical introduction into manufacture and the environment is required. Robust monitoring & stringent regulation to lessen the use of these contaminants in society are essential. As technology continues to progress, scientists are in a better position to highlight the true nature of these contaminants and bring about real change.


References


1. Lei M et al. BioMed Research International. 2015; 2015:404796. 2. Ibid


3. Stefanakis A et al. ‘A Review of Emerging Contaminants in Water: Classifi cation, Sources and Potential Risks’. 2015: pp. 55.


4. Tian Z, Zhao H, Peter KT, Gonzalez M, Wetzel J, Wu C, Hu X,


Prat J, Mudrock E, Hettinger R, Cortina AE, Biswas RG, Kock FVC, Soong R, Jenne A, Du B, Hou F, He H, Lundeen R, Gilbreath A, Sutton R, Scholz NL, Davis JW, Dodd MC, Simpson A, McIntyre JK, Kolodziej EP. A ubiquitous tire rubber-derived chemical induces acute mortality in coho salmon. Science. 2021 Jan 8;371(6525):185-189. doi: 10.1126/science.abd6951. Epub wildlife health. While researchers have already uncovered consequences of some of these contaminants 2020 Dec 3. PMID: 33273063.


5. González-Mariño, I., et al., Spatio-temporal assessment of illicit drug use at large scale: evidence from 7 years of international wastewater monitoring. Addiction, 2020. 115(1): p. 109-120.


6. Sewage signals early warning of coronavirus outbreaks - GOV.UK (www.gov.uk)


Agilent 1290 Infi nity II LC system coupled with a 6546 Q-TOF Mass Spectrometer


7. Testing and sequencing of sewage ramped up to help tackle COVID-19 outbreaks - GOV.UK (www.gov.uk)


8. Rapp-Wright, H., et al., Suspect screening and quantifi cation of trace organic explosives in wastewater using solid phase extraction and liquid chromatography-high resolution accurate mass spectrometry. Journal of Hazardous Materials, 2017. 329: p. 11-21.


9. Miller, T.H., et al., Multicompartment and cross-species monitoring of contaminants of emerging concern in an estuarine habitat. Environmental Pollution, 2021. 270.


10. Miller, T.H., et al., Biomonitoring of pesticides, pharmaceuticals and illicit drugs in a freshwater invertebrate to estimate toxic or effect pressure. Environment International, 2019. 129: p. 595-606.


11. Gómez-Canela, C., et al., Targeted metabolomics of Gammarus pulex following controlled exposures to selected pharmaceuticals in water. Science of the Total Environment, 2016. 562: p. 777-788.


12. Sheikholeslami, M.N., et al., Untargeted metabolomics changes on Gammarus pulex induced by propranolol, triclosan, and nimesulide pharmaceutical drugs. Chemosphere, 2020. 260.


13. Ng, K.T., et al., High-throughput multi-residue quantifi cation of contaminants of emerging concern in wastewaters enabled using direct injection liquid chromatography-tandem mass spectrometry. Journal of Hazardous Materials, 2020. 398.


14. Richardson, A.K., et al., Rapid direct analysis of river water and machine learning assisted suspect screening of emerging


contaminants in passive sampler extracts. Analytical Methods, 2021. 13(5): p. 595-606.


15. Bade, R., et al., Suspect screening of large numbers of emerging contaminants in environmental waters using artifi cial neural networks for chromatographic retention time prediction and high resolution mass spectrometry data analysis. Science of the Total Environment, 2015. 538: p. 934-941.


16. Barron, L.P. and G.L. McEneff, Gradient liquid chromatographic retention time prediction for suspect screening applications: A critical assessment of a generalised artifi cial neural network-based approach across 10 multi-residue reversed-phase analytical methods. Talanta, 2016. 147: p. 261-270.


17. Mollerup, C.B., et al., Prediction of collision cross section and retention time for broad scope screening in gradient reversed- phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry. Journal of Chromatography A, 2018. 1542: p. 82-88.


18. Munro, K., et al., Artifi cial neural network modelling of pharmaceutical residue retention times in wastewater extracts using gradient liquid chromatography-high resolution mass spectrometry data. Journal of Chromatography A, 2015. 1396: p. 34-44.


19. Miller, T.H., et al., Machine Learning for Environmental Toxicology: A Call for Integration and Innovation. Environmental Science and Technology, 2018. 52(22): p. 12953-12955.


Author Contact Details Tarun Anumol, PhD, Director, Global Environment & Food Applied Markets, Agilent Technologies. • Email: tarun.anumol@agilent.com • Web: www.agilent.com


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