Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry

Perfluoroalkyl substances (PFAS) are known to bioaccumulate and trigger adverse effects in marine birds. This study develops an extraction and analytical methodology for the target/untargeted analysis of PFAS in eggs of Yellow-legged gull (Larus michahellis) and Audouin's gull (Larus audouinii)...

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Authors: Oró-Nolla, Bernat, Dulsat-Masvidal, María, Bertolero, Albert, López-Antia, Ana, Lacorte Bruguera, Silvia
Format: article
Status:Versión aceptada para publicación
Publication Date:2023
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/309835
Online Access:http://hdl.handle.net/10261/309835
https://api.elsevier.com/content/abstract/scopus_id/85159365888
Access Level:Open access
Keyword:Time-of-flight
Bioindicators
Birds
High-resolution mass spectrometry
PFAS
http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
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dc.title.none.fl_str_mv Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
title Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
spellingShingle Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
Oró-Nolla, Bernat
Time-of-flight
Bioindicators
Birds
High-resolution mass spectrometry
PFAS
http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
title_short Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
title_full Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
title_fullStr Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
title_full_unstemmed Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
title_sort Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometry
dc.creator.none.fl_str_mv Oró-Nolla, Bernat
Dulsat-Masvidal, María
Bertolero, Albert
López-Antia, Ana
Lacorte Bruguera, Silvia
author Oró-Nolla, Bernat
author_facet Oró-Nolla, Bernat
Dulsat-Masvidal, María
Bertolero, Albert
López-Antia, Ana
Lacorte Bruguera, Silvia
author_role author
author2 Dulsat-Masvidal, María
Bertolero, Albert
López-Antia, Ana
Lacorte Bruguera, Silvia
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Agencia Estatal de Investigación (España)
Oró-Nolla, Bernat [0000-0002-5912-4732]
Dulsat-Masvidal, María [0000-0002-7677-1333]
Bertolero, Albert [0000-0002-6834-2600]
López-Antia, Ana [0000-0002-8343-4490]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Time-of-flight
Bioindicators
Birds
High-resolution mass spectrometry
PFAS
http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
topic Time-of-flight
Bioindicators
Birds
High-resolution mass spectrometry
PFAS
http://metadata.un.org/sdg/3
Ensure healthy lives and promote well-being for all at all ages
description Perfluoroalkyl substances (PFAS) are known to bioaccumulate and trigger adverse effects in marine birds. This study develops an extraction and analytical methodology for the target/untargeted analysis of PFAS in eggs of Yellow-legged gull (Larus michahellis) and Audouin's gull (Larus audouinii) and blood of Greater flamingo (Phoenicopterus roseus), which are used as bioindicators of organic chemical pollution. Samples were extracted by ultrasonication with acetonitrile and cleaned-up with activated carbon, and analysis was performed by ultra-high-performance liquid chromatography coupled to a quadrupole-time of flight mass spectrometer (UHPLC-Q-TOF) with negative electrospray ionization. Data-independent acquisition (DIA) was performed through full-scan acquisition to obtain MS1 at 6 eV and MS2 at 30 eV. In a first step, quantitative analysis of 25 PFAS was performed using 9 mass-labelled internal standard PFAS and quality parameters of the method developed are provided. Then, an untargeted screening workflow is proposed using the high-resolution PFAS library database from NORMAN to identify new chemicals through accurate mass measurement of MS1 and MS2 signals. The method permitted to detect several PFAS at concentrations ranging from 0.45 to 55.2 ng/g wet weight in gull eggs and from 0.75 to 125 ng/mL wet weight in flamingos' blood, with PFOS, PFOA, PFNA, PFUdA, PFTrDA, PFDoA, PFHxS and PFHpA the main compounds detected. In addition, perfluoro-p-ethylcyclohexylsulfonic acid (PFECHS, CAS number 646-83-3) and 2-(perfluorohexyl)ethanol (6:2 FTOH, CAS number 647-42-7) were tentatively identified. The developed UHPLC-Q-TOF target/untargeted analytical approach increases the scope of PFAS analysis, enabling a better assessment on contaminant exposure and promoting the use of bird species as bioindicators of chemical pollution.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/309835
https://api.elsevier.com/content/abstract/scopus_id/85159365888
url http://hdl.handle.net/10261/309835
https://api.elsevier.com/content/abstract/scopus_id/85159365888
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-105732GB-C21
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/CEX2018-000794-S
Journal of chromatography. A
https://doi.org/10.1016/j.chroma.2023.464066
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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spelling Target and untargeted screening of perfluoroalkyl substances in biota using liquid chromatography coupled to quadrupole time of flight mass spectrometryOró-Nolla, BernatDulsat-Masvidal, MaríaBertolero, AlbertLópez-Antia, AnaLacorte Bruguera, SilviaTime-of-flightBioindicatorsBirdsHigh-resolution mass spectrometryPFAShttp://metadata.un.org/sdg/3Ensure healthy lives and promote well-being for all at all agesPerfluoroalkyl substances (PFAS) are known to bioaccumulate and trigger adverse effects in marine birds. This study develops an extraction and analytical methodology for the target/untargeted analysis of PFAS in eggs of Yellow-legged gull (Larus michahellis) and Audouin's gull (Larus audouinii) and blood of Greater flamingo (Phoenicopterus roseus), which are used as bioindicators of organic chemical pollution. Samples were extracted by ultrasonication with acetonitrile and cleaned-up with activated carbon, and analysis was performed by ultra-high-performance liquid chromatography coupled to a quadrupole-time of flight mass spectrometer (UHPLC-Q-TOF) with negative electrospray ionization. Data-independent acquisition (DIA) was performed through full-scan acquisition to obtain MS1 at 6 eV and MS2 at 30 eV. In a first step, quantitative analysis of 25 PFAS was performed using 9 mass-labelled internal standard PFAS and quality parameters of the method developed are provided. Then, an untargeted screening workflow is proposed using the high-resolution PFAS library database from NORMAN to identify new chemicals through accurate mass measurement of MS1 and MS2 signals. The method permitted to detect several PFAS at concentrations ranging from 0.45 to 55.2 ng/g wet weight in gull eggs and from 0.75 to 125 ng/mL wet weight in flamingos' blood, with PFOS, PFOA, PFNA, PFUdA, PFTrDA, PFDoA, PFHxS and PFHpA the main compounds detected. In addition, perfluoro-p-ethylcyclohexylsulfonic acid (PFECHS, CAS number 646-83-3) and 2-(perfluorohexyl)ethanol (6:2 FTOH, CAS number 647-42-7) were tentatively identified. The developed UHPLC-Q-TOF target/untargeted analytical approach increases the scope of PFAS analysis, enabling a better assessment on contaminant exposure and promoting the use of bird species as bioindicators of chemical pollution.The Spanish Ministry of Science and Innovation is acknowledged for financial support [PID2019-105732GB-C21] from MCIN/AEI/10.13039/501100011033. This study was also supported by the “Agencia Estatal de Investigación” from the Spanish Ministry of Science and Innovation and the IDAEA-CSIC, a center of Excellence Severo Ochoa (CEX2018-000794-S). We thank the Ebro Delta Natural Park, especially Francesc Vidal and Toni Curcó, for the opportunity to obtain the samples and the team of veterinaries for the extraction of the samples. Dr. Roser Chaler and Alex García are acknowledged for the support and training in the UHPLC-Q-TOF analysis. Jessica Patrone is acknowledged for her help in sample analysis.With funding from the Spanish government through the "Severo Ochoa Centre of Excellence" accreditation (CEX2018-000794-S).Peer reviewedElsevierMinisterio de Ciencia e Innovación (España)Agencia Estatal de Investigación (España)Oró-Nolla, Bernat [0000-0002-5912-4732]Dulsat-Masvidal, María [0000-0002-7677-1333]Bertolero, Albert [0000-0002-6834-2600]López-Antia, Ana [0000-0002-8343-4490]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202320232023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/309835https://api.elsevier.com/content/abstract/scopus_id/85159365888reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-105732GB-C21info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/CEX2018-000794-SJournal of chromatography. Ahttps://doi.org/10.1016/j.chroma.2023.464066Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3098352026-05-22T06:33:51Z
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