HITLIST: holistic non-targeted approach to determine pesticide and biocide residues in the aquatic environment

Martin Hansen*, Emil Egede Frøkjær, Marie Rønne Aggerbeck, Thorsten Gravert, Joseph Donald Martin, Robert Bruce Young, Katrin Vorkamp, Rossana Bossi

*Corresponding author for this work

Research output: Book/anthology/dissertation/reportReportResearchpeer-review


Recent technological developments in novel analytical high-resolution mass spectrometry
equipment and advanced data processing tools have made a ‘non-targeted analysis’ concept
feasible to find known and unknown environmental pollutants.
A momentous drawback of the current applied targeted chemical analysis approaches used
in national environmental monitoring programmes is the exclusive focus on a pre-defined list of
compounds for detection. Hence, other chemical entities, potentially also present in the given
sample, are not observed and their presence are unnoticed. Non-target analysis is chemical
sample analysis without any prior knowledge about its chemical content. The idea is to cover as
many chemicals as possible, without focusing on a predefined selection.
This research project HITLIST demonstrates that non-target analysis can elucidate a wide
range of pesticides and biocides, as well as other xenobiotics and natural substances, in a
broad range of water samples. The project developed suspect and non-targeted screening approaches on commercially available technologies and solutions, enabling other research laboratories, enterprises and academia to establish such non-targeted analysis methodologies. The
performed research optimized two high-resolution mass spectrometry platforms hyphenated either with liquid chromatography or ion exchange chromatography. Water samples from various
sources, i.e. waterworks, groundwater wells, surface water, coastal water, wastewater effluent
and rainwater were analysed by non-targeted analysis. Water samples were prepared for analysis by solid-phase extraction or direct injection. A total of 45 samples were analysed with one or
both high-resolution mass spectrometry platforms within the project and in general the non-targeted analysis revealed more than a thousand substances in every sample.
Rainwater samples collected on bimonthly basis from one site were analysed with one platform. The data showed seasonal traces of several pesticide and biocide residues, e.g.
azoxystrobin, metazachlor and tetraconazole. These findings could indicate long-range atmospheric transport or illicit pesticide and biocide use.
Coastal water samples from one site were analysed with one platform. More than 3,000
substances were observed across these samples and it is currently possible to identify 2% of
these chemical entities (e.g. tramadol, venlafaxine and prosulfocarb).
Wastewater treatment plant effluent from three locations were analysed with one platform.
Thousands of chemical entities were observed across these samples and principal component
analysis showed that the chemical profiles differed notably between the three sites.
Groundwater were sampled from several sites and analysed with both non-targeted analysis
platforms. Thousands of substances were observed across these samples, such as 3-chlorobenzoic acid, 2-naphthalenesulfonic acid and 3-phenoxybenzoic acid.
Drinking water were sampled at two waterworks and analysed with both platforms. Across
these samples nearly a thousand substances were observed and it was possible to identify 2%
of these, e.g. mecoprop and dimethachlor ESA, however also many natural occurring substances such as 3-hydroxyvaleric acid and malic acid were identified.
The non-targeted analysis concept can readily be implemented in current environmental
monitoring programmes and further developments are suggested, e.g. investigation of chemical
space and optimization of data processing tools. It will be possible to perform retrospective nontargeted analysis by revisiting the data archives with new information and revised data processing pipelines.
Original languageEnglish
PublisherMiljø- og Fødevareministeriet, Miljøstyrelsen
Number of pages40
ISBN (Print)978-87-7038-283-0
Publication statusPublished - Mar 2021


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