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

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HITLIST : holistic non-targeted approach to determine pesticide and biocide residues in the aquatic environment. / Hansen, Martin; Frøkjær, Emil Egede; Aggerbeck, Marie Rønne; Gravert, Thorsten; Martin, Joseph Donald; Young, Robert Bruce; Vorkamp, Katrin; Bossi, Rossana.

Miljø- og Fødevareministeriet, Miljøstyrelsen, 2021. 40 p.

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

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Hansen M, Frøkjær EE, Aggerbeck MR, Gravert T, Martin JD, Young RB et al. HITLIST: holistic non-targeted approach to determine pesticide and biocide residues in the aquatic environment. Miljø- og Fødevareministeriet, Miljøstyrelsen, 2021. 40 p.

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Bibtex

@book{65b71bcd43694268b6160a96990bf7c9,
title = "HITLIST: holistic non-targeted approach to determine pesticide and biocide residues in the aquatic environment",
abstract = "Recent technological developments in novel analytical high-resolution mass spectrometryequipment and advanced data processing tools have made a {\textquoteleft}non-targeted analysis{\textquoteright} conceptfeasible to find known and unknown environmental pollutants.A momentous drawback of the current applied targeted chemical analysis approaches usedin national environmental monitoring programmes is the exclusive focus on a pre-defined list ofcompounds for detection. Hence, other chemical entities, potentially also present in the givensample, are not observed and their presence are unnoticed. Non-target analysis is chemicalsample analysis without any prior knowledge about its chemical content. The idea is to cover asmany chemicals as possible, without focusing on a predefined selection.This research project HITLIST demonstrates that non-target analysis can elucidate a widerange of pesticides and biocides, as well as other xenobiotics and natural substances, in abroad 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. Theperformed research optimized two high-resolution mass spectrometry platforms hyphenated either with liquid chromatography or ion exchange chromatography. Water samples from varioussources, i.e. waterworks, groundwater wells, surface water, coastal water, wastewater effluentand 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 orboth 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 3,000substances were observed across these samples and it is currently possible to identify 2% ofthese 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 componentanalysis showed that the chemical profiles differed notably between the three sites.Groundwater were sampled from several sites and analysed with both non-targeted analysisplatforms. 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. Acrossthese 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 environmentalmonitoring programmes and further developments are suggested, e.g. investigation of chemicalspace 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. ",
author = "Martin Hansen and Fr{\o}kj{\ae}r, {Emil Egede} and Aggerbeck, {Marie R{\o}nne} and Thorsten Gravert and Martin, {Joseph Donald} and Young, {Robert Bruce} and Katrin Vorkamp and Rossana Bossi",
year = "2021",
month = mar,
language = "English",
isbn = "978-87-7038-283-0",
publisher = "Milj{\o}- og F{\o}devareministeriet, Milj{\o}styrelsen",

}

RIS

TY - RPRT

T1 - HITLIST

T2 - holistic non-targeted approach to determine pesticide and biocide residues in the aquatic environment

AU - Hansen, Martin

AU - Frøkjær, Emil Egede

AU - Aggerbeck, Marie Rønne

AU - Gravert, Thorsten

AU - Martin, Joseph Donald

AU - Young, Robert Bruce

AU - Vorkamp, Katrin

AU - Bossi, Rossana

PY - 2021/3

Y1 - 2021/3

N2 - Recent technological developments in novel analytical high-resolution mass spectrometryequipment and advanced data processing tools have made a ‘non-targeted analysis’ conceptfeasible to find known and unknown environmental pollutants.A momentous drawback of the current applied targeted chemical analysis approaches usedin national environmental monitoring programmes is the exclusive focus on a pre-defined list ofcompounds for detection. Hence, other chemical entities, potentially also present in the givensample, are not observed and their presence are unnoticed. Non-target analysis is chemicalsample analysis without any prior knowledge about its chemical content. The idea is to cover asmany chemicals as possible, without focusing on a predefined selection.This research project HITLIST demonstrates that non-target analysis can elucidate a widerange of pesticides and biocides, as well as other xenobiotics and natural substances, in abroad 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. Theperformed research optimized two high-resolution mass spectrometry platforms hyphenated either with liquid chromatography or ion exchange chromatography. Water samples from varioussources, i.e. waterworks, groundwater wells, surface water, coastal water, wastewater effluentand 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 orboth 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 3,000substances were observed across these samples and it is currently possible to identify 2% ofthese 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 componentanalysis showed that the chemical profiles differed notably between the three sites.Groundwater were sampled from several sites and analysed with both non-targeted analysisplatforms. 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. Acrossthese 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 environmentalmonitoring programmes and further developments are suggested, e.g. investigation of chemicalspace 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.

AB - Recent technological developments in novel analytical high-resolution mass spectrometryequipment and advanced data processing tools have made a ‘non-targeted analysis’ conceptfeasible to find known and unknown environmental pollutants.A momentous drawback of the current applied targeted chemical analysis approaches usedin national environmental monitoring programmes is the exclusive focus on a pre-defined list ofcompounds for detection. Hence, other chemical entities, potentially also present in the givensample, are not observed and their presence are unnoticed. Non-target analysis is chemicalsample analysis without any prior knowledge about its chemical content. The idea is to cover asmany chemicals as possible, without focusing on a predefined selection.This research project HITLIST demonstrates that non-target analysis can elucidate a widerange of pesticides and biocides, as well as other xenobiotics and natural substances, in abroad 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. Theperformed research optimized two high-resolution mass spectrometry platforms hyphenated either with liquid chromatography or ion exchange chromatography. Water samples from varioussources, i.e. waterworks, groundwater wells, surface water, coastal water, wastewater effluentand 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 orboth 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 3,000substances were observed across these samples and it is currently possible to identify 2% ofthese 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 componentanalysis showed that the chemical profiles differed notably between the three sites.Groundwater were sampled from several sites and analysed with both non-targeted analysisplatforms. 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. Acrossthese 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 environmentalmonitoring programmes and further developments are suggested, e.g. investigation of chemicalspace 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.

UR - https://www2.mst.dk/Udgiv/publications/2021/03/978-87-7038-283-0.pdf

M3 - Report

SN - 978-87-7038-283-0

BT - HITLIST

PB - Miljø- og Fødevareministeriet, Miljøstyrelsen

ER -