Nontargeted Discovery of Novel Contaminants in the Great Lakes Region: A Comparison of Fish Fillets and Fish Consumers
Sport fish fillets and human sera (fish consumers) were collected in the Lake Superior and Lake Michigan basin and screened for novel contaminants using the isotopic profile deconvoluted chromatogram (IPDC) algorithm. The IPDC algorithm was extended beyond traditional Cl/Br filters to detect additio...
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| Veröffentlicht in: | Environmental science & technology 2021-03, Vol.55 (6), p.3765-3774 |
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| creator | Baygi, Sadjad Fakouri Fernando, Sujan Hopke, Philip K Holsen, Thomas M Crimmins, Bernard S |
| description | Sport fish fillets and human sera (fish consumers) were collected in the Lake Superior and Lake Michigan basin and screened for novel contaminants using the isotopic profile deconvoluted chromatogram (IPDC) algorithm. The IPDC algorithm was extended beyond traditional Cl/Br filters to detect additional potential bioaccumulative and toxic (PBT) such as perfluoroalkyl substances (PFAS). The IPDC algorithm screened for approximately 13.5 million theoretical molecular formulas. Additional algorithm modules were developed to detect data independent MS/MS fragmentation products and a retention time index calculator using a series of 13C-labeled perfluoroalkyl carboxylic acids (13C-PFCAs). Ten potential compound classes were isolated including six untargeted PFAS, six homologue groups of polyfluorinated carboxylic acids, polyfluorinated telomer alcohols (PoFTOHs), two hydroxylated polychlorobiphenyls, pesticides, herbicides, antifungals, pharmaceuticals, artificial sweeteners, and personal care products with minimal postprocessing efforts. The algorithm isolated 48 ubiquitous PoFTOHs in both fish fillet and serum of fish consumers suggesting a region wide distribution of this class of compounds. The 3, 4, and 7 fluorine substituted PoFTOH were the most abundant congeners in both biological matrices. |
| doi_str_mv | 10.1021/acs.est.0c08507 |
| format | Article |
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The IPDC algorithm was extended beyond traditional Cl/Br filters to detect additional potential bioaccumulative and toxic (PBT) such as perfluoroalkyl substances (PFAS). The IPDC algorithm screened for approximately 13.5 million theoretical molecular formulas. Additional algorithm modules were developed to detect data independent MS/MS fragmentation products and a retention time index calculator using a series of 13C-labeled perfluoroalkyl carboxylic acids (13C-PFCAs). Ten potential compound classes were isolated including six untargeted PFAS, six homologue groups of polyfluorinated carboxylic acids, polyfluorinated telomer alcohols (PoFTOHs), two hydroxylated polychlorobiphenyls, pesticides, herbicides, antifungals, pharmaceuticals, artificial sweeteners, and personal care products with minimal postprocessing efforts. The algorithm isolated 48 ubiquitous PoFTOHs in both fish fillet and serum of fish consumers suggesting a region wide distribution of this class of compounds. The 3, 4, and 7 fluorine substituted PoFTOH were the most abundant congeners in both biological matrices.</description><identifier>ISSN: 0013-936X</identifier><identifier>EISSN: 1520-5851</identifier><identifier>DOI: 10.1021/acs.est.0c08507</identifier><identifier>PMID: 33646760</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Alcohols ; Algorithms ; Animals ; Bioaccumulation ; Carboxylic acids ; Chemical wastewater ; Congeners ; Consumer products ; Consumers ; Contaminants ; Contaminants in Aquatic and Terrestrial Environments ; Environmental Monitoring ; Fillets ; Fish ; Fishes ; Fluid filters ; Fluorine ; Great Lakes Region ; Herbicides ; Homology ; Humans ; Lakes ; Michigan ; PCB ; Perfluoroalkyl & polyfluoroalkyl substances ; Perfluorochemicals ; Pesticides ; Polychlorinated biphenyls ; Retention time ; Sweeteners ; Tandem Mass Spectrometry ; Water Pollutants, Chemical - analysis</subject><ispartof>Environmental science & technology, 2021-03, Vol.55 (6), p.3765-3774</ispartof><rights>2021 American Chemical Society</rights><rights>Copyright American Chemical Society Mar 16, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a361t-a9a2d5c0c1710cd610c9339dc09fe215924493534f7a5de0ba0a44412402d01f3</citedby><cites>FETCH-LOGICAL-a361t-a9a2d5c0c1710cd610c9339dc09fe215924493534f7a5de0ba0a44412402d01f3</cites><orcidid>0000-0001-9599-6733 ; 0000-0003-2367-9661 ; 0000-0002-6864-6911 ; 0000-0002-6786-7229</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acs.est.0c08507$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acs.est.0c08507$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33646760$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Baygi, Sadjad Fakouri</creatorcontrib><creatorcontrib>Fernando, Sujan</creatorcontrib><creatorcontrib>Hopke, Philip K</creatorcontrib><creatorcontrib>Holsen, Thomas M</creatorcontrib><creatorcontrib>Crimmins, Bernard S</creatorcontrib><title>Nontargeted Discovery of Novel Contaminants in the Great Lakes Region: A Comparison of Fish Fillets and Fish Consumers</title><title>Environmental science & technology</title><addtitle>Environ. Sci. Technol</addtitle><description>Sport fish fillets and human sera (fish consumers) were collected in the Lake Superior and Lake Michigan basin and screened for novel contaminants using the isotopic profile deconvoluted chromatogram (IPDC) algorithm. The IPDC algorithm was extended beyond traditional Cl/Br filters to detect additional potential bioaccumulative and toxic (PBT) such as perfluoroalkyl substances (PFAS). The IPDC algorithm screened for approximately 13.5 million theoretical molecular formulas. Additional algorithm modules were developed to detect data independent MS/MS fragmentation products and a retention time index calculator using a series of 13C-labeled perfluoroalkyl carboxylic acids (13C-PFCAs). Ten potential compound classes were isolated including six untargeted PFAS, six homologue groups of polyfluorinated carboxylic acids, polyfluorinated telomer alcohols (PoFTOHs), two hydroxylated polychlorobiphenyls, pesticides, herbicides, antifungals, pharmaceuticals, artificial sweeteners, and personal care products with minimal postprocessing efforts. The algorithm isolated 48 ubiquitous PoFTOHs in both fish fillet and serum of fish consumers suggesting a region wide distribution of this class of compounds. The 3, 4, and 7 fluorine substituted PoFTOH were the most abundant congeners in both biological matrices.</description><subject>Alcohols</subject><subject>Algorithms</subject><subject>Animals</subject><subject>Bioaccumulation</subject><subject>Carboxylic acids</subject><subject>Chemical wastewater</subject><subject>Congeners</subject><subject>Consumer products</subject><subject>Consumers</subject><subject>Contaminants</subject><subject>Contaminants in Aquatic and Terrestrial Environments</subject><subject>Environmental Monitoring</subject><subject>Fillets</subject><subject>Fish</subject><subject>Fishes</subject><subject>Fluid filters</subject><subject>Fluorine</subject><subject>Great Lakes Region</subject><subject>Herbicides</subject><subject>Homology</subject><subject>Humans</subject><subject>Lakes</subject><subject>Michigan</subject><subject>PCB</subject><subject>Perfluoroalkyl & polyfluoroalkyl substances</subject><subject>Perfluorochemicals</subject><subject>Pesticides</subject><subject>Polychlorinated biphenyls</subject><subject>Retention time</subject><subject>Sweeteners</subject><subject>Tandem Mass Spectrometry</subject><subject>Water Pollutants, Chemical - analysis</subject><issn>0013-936X</issn><issn>1520-5851</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp1kM1LwzAYh4Mobk7P3iTgUbq9-eqHtzHdFMYEUfBWsjTdOtd0Ju1g_70pnbt5eROS5_d74UHolsCQACUjqdxQu3oICmIB0RnqE0EhELEg56gPQFiQsPCrh66c2wAAZRBfoh5jIQ-jEPpov6hMLe1K1zrDT4VT1V7bA65yvPC3LZ6032VhpKkdLgyu1xrPrJY1nstv7fC7XhWVecRjT5Y7aQtXmTY9Ldzaj-1W-5w0Wffg21xTauuu0UUut07fHM8B-pw-f0xegvnb7HUyngeShaQOZCJpJhQoEhFQWehHwliSKUhyTYlIKOcJE4znkRSZhqUEyTknlAPNgORsgO673p2tfhpvKt1UjTV-ZUq9LxJBzJmnRh2lbOWc1Xm6s0Up7SElkLaeU-85bdNHzz5xd-xtlqXOTvyfWA88dECbPO38r-4XJ-yIAw</recordid><startdate>20210316</startdate><enddate>20210316</enddate><creator>Baygi, Sadjad Fakouri</creator><creator>Fernando, Sujan</creator><creator>Hopke, Philip K</creator><creator>Holsen, Thomas M</creator><creator>Crimmins, Bernard S</creator><general>American Chemical Society</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QO</scope><scope>7ST</scope><scope>7T7</scope><scope>7U7</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>P64</scope><scope>SOI</scope><orcidid>https://orcid.org/0000-0001-9599-6733</orcidid><orcidid>https://orcid.org/0000-0003-2367-9661</orcidid><orcidid>https://orcid.org/0000-0002-6864-6911</orcidid><orcidid>https://orcid.org/0000-0002-6786-7229</orcidid></search><sort><creationdate>20210316</creationdate><title>Nontargeted Discovery of Novel Contaminants in the Great Lakes Region: A Comparison of Fish Fillets and Fish Consumers</title><author>Baygi, Sadjad Fakouri ; Fernando, Sujan ; Hopke, Philip K ; Holsen, Thomas M ; Crimmins, Bernard S</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a361t-a9a2d5c0c1710cd610c9339dc09fe215924493534f7a5de0ba0a44412402d01f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Alcohols</topic><topic>Algorithms</topic><topic>Animals</topic><topic>Bioaccumulation</topic><topic>Carboxylic acids</topic><topic>Chemical wastewater</topic><topic>Congeners</topic><topic>Consumer products</topic><topic>Consumers</topic><topic>Contaminants</topic><topic>Contaminants in Aquatic and Terrestrial Environments</topic><topic>Environmental Monitoring</topic><topic>Fillets</topic><topic>Fish</topic><topic>Fishes</topic><topic>Fluid filters</topic><topic>Fluorine</topic><topic>Great Lakes Region</topic><topic>Herbicides</topic><topic>Homology</topic><topic>Humans</topic><topic>Lakes</topic><topic>Michigan</topic><topic>PCB</topic><topic>Perfluoroalkyl & polyfluoroalkyl substances</topic><topic>Perfluorochemicals</topic><topic>Pesticides</topic><topic>Polychlorinated biphenyls</topic><topic>Retention time</topic><topic>Sweeteners</topic><topic>Tandem Mass Spectrometry</topic><topic>Water Pollutants, Chemical - analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Baygi, Sadjad Fakouri</creatorcontrib><creatorcontrib>Fernando, Sujan</creatorcontrib><creatorcontrib>Hopke, Philip K</creatorcontrib><creatorcontrib>Holsen, Thomas M</creatorcontrib><creatorcontrib>Crimmins, Bernard S</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Biotechnology Research Abstracts</collection><collection>Environment Abstracts</collection><collection>Industrial and Applied Microbiology Abstracts (Microbiology A)</collection><collection>Toxicology Abstracts</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Environment Abstracts</collection><jtitle>Environmental science & technology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Baygi, Sadjad Fakouri</au><au>Fernando, Sujan</au><au>Hopke, Philip K</au><au>Holsen, Thomas M</au><au>Crimmins, Bernard S</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Nontargeted Discovery of Novel Contaminants in the Great Lakes Region: A Comparison of Fish Fillets and Fish Consumers</atitle><jtitle>Environmental science & technology</jtitle><addtitle>Environ. Sci. Technol</addtitle><date>2021-03-16</date><risdate>2021</risdate><volume>55</volume><issue>6</issue><spage>3765</spage><epage>3774</epage><pages>3765-3774</pages><issn>0013-936X</issn><eissn>1520-5851</eissn><abstract>Sport fish fillets and human sera (fish consumers) were collected in the Lake Superior and Lake Michigan basin and screened for novel contaminants using the isotopic profile deconvoluted chromatogram (IPDC) algorithm. The IPDC algorithm was extended beyond traditional Cl/Br filters to detect additional potential bioaccumulative and toxic (PBT) such as perfluoroalkyl substances (PFAS). The IPDC algorithm screened for approximately 13.5 million theoretical molecular formulas. Additional algorithm modules were developed to detect data independent MS/MS fragmentation products and a retention time index calculator using a series of 13C-labeled perfluoroalkyl carboxylic acids (13C-PFCAs). Ten potential compound classes were isolated including six untargeted PFAS, six homologue groups of polyfluorinated carboxylic acids, polyfluorinated telomer alcohols (PoFTOHs), two hydroxylated polychlorobiphenyls, pesticides, herbicides, antifungals, pharmaceuticals, artificial sweeteners, and personal care products with minimal postprocessing efforts. The algorithm isolated 48 ubiquitous PoFTOHs in both fish fillet and serum of fish consumers suggesting a region wide distribution of this class of compounds. 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| source | MEDLINE; American Chemical Society Journals |
| subjects | Alcohols Algorithms Animals Bioaccumulation Carboxylic acids Chemical wastewater Congeners Consumer products Consumers Contaminants Contaminants in Aquatic and Terrestrial Environments Environmental Monitoring Fillets Fish Fishes Fluid filters Fluorine Great Lakes Region Herbicides Homology Humans Lakes Michigan PCB Perfluoroalkyl & polyfluoroalkyl substances Perfluorochemicals Pesticides Polychlorinated biphenyls Retention time Sweeteners Tandem Mass Spectrometry Water Pollutants, Chemical - analysis |
| title | Nontargeted Discovery of Novel Contaminants in the Great Lakes Region: A Comparison of Fish Fillets and Fish Consumers |
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