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Closing the Organof...
Closing the Organofluorine Mass Balance in Marine Mammals Using Suspect Screening and Machine Learning-Based Quantification
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- Lauria, Mélanie Z., 1993- (author)
- Stockholms universitet,Institutionen för miljövetenskap,Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 8, 10691 Stockholm, Sweden
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- Sepman, Helen, 1997- (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Institutionen för miljövetenskap,Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 8, 10691 Stockholm, Sweden;Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius Väg 16, 106 91 Stockholm, Sweden
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- Ledbetter, Thomas, 1989- (author)
- Stockholms universitet,Institutionen för miljövetenskap,Institutionen för material- och miljökemi (MMK),Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 8, 10691 Stockholm, Sweden;Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius Väg 16, 106 91 Stockholm, Sweden
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- Plassmann, Merle, 1981- (author)
- Stockholms universitet,Institutionen för miljövetenskap,Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 8, 10691 Stockholm, Sweden
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- Roos, Anna, 1961- (author)
- Naturhistoriska riksmuseet,Enheten för miljöforskning och övervakning
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- Simon, Malene (author)
- Greenland Climate Research Centre, Greenland Institute of Natural Resources, 3900 Nuuk, Greenland
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- Benskin, Jonathan P., 1981- (author)
- Stockholms universitet,Institutionen för miljövetenskap,Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 8, 10691 Stockholm, Sweden
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- Kruve, Anneli, 1985- (author)
- Stockholms universitet,Institutionen för miljövetenskap,Institutionen för material- och miljökemi (MMK),Department of Environmental Science, Stockholm University, Svante Arrhenius Väg 8, 10691 Stockholm, Sweden;Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius Väg 16, 106 91 Stockholm, Sweden
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(creator_code:org_t)
- 2024
- 2024
- English.
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In: Environmental Science and Technology. - 0013-936X .- 1520-5851. ; 58:5, s. 2458-2467
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Abstract
Subject headings
Close
- High-resolution mass spectrometry (HRMS)-based suspect and nontarget screening has identified a growing number of novel per- and polyfluoroalkyl substances (PFASs) in the environment. However, without analytical standards, the fraction of overall PFAS exposure accounted for by these suspects remains ambiguous. Fortunately, recent developments in ionization efficiency (IE) prediction using machine learning offer the possibility to quantify suspects lacking analytical standards. In the present work, a gradient boosted tree-based model for predicting log IE in negative mode was trained and then validated using 33 PFAS standards. The root-mean-square errors were 0.79 (for the entire test set) and 0.29 (for the 7 PFASs in the test set) log IE units. Thereafter, the model was applied to samples of liver from pilot whales (n = 5; East Greenland) and white beaked dolphins (n = 5, West Greenland; n = 3, Sweden) which contained a significant fraction (up to 70%) of unidentified organofluorine and 35 unquantified suspect PFASs (confidence level 2–4). IE-based quantification reduced the fraction of unidentified extractable organofluorine to 0–27%, demonstrating the utility of the method for closing the fluorine mass balance in the absence of analytical standards.
Subject headings
- NATURVETENSKAP -- Kemi -- Analytisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Analytical Chemistry (hsv//eng)
- NATURVETENSKAP -- Geovetenskap och miljövetenskap -- Miljövetenskap (hsv//swe)
- NATURAL SCIENCES -- Earth and Related Environmental Sciences -- Environmental Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Annan kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Other Chemistry Topics (hsv//eng)
- NATURVETENSKAP -- Biologi -- Annan biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Other Biological Topics (hsv//eng)
Keyword
- Combustion ion chromatography
- high resolution mass spectrometry
- suspect screening
- ionization efficiency-based quantification
- dolphins
- cetaceans
- Man and the environment
Publication and Content Type
- ref (subject category)
- art (subject category)
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Lauria, Mélanie ...
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Sepman, Helen, 1 ...
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Ledbetter, Thoma ...
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Plassmann, Merle ...
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Roos, Anna, 1961 ...
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Simon, Malene
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Benskin, Jonatha ...
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Kruve, Anneli, 1 ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Analytical Chemi ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Earth and Relate ...
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and Environmental Sc ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Other Chemistry ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Biological Scien ...
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and Other Biological ...
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Environmental Sc ...
- By the university
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Stockholm University
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Swedish Museum of Natural History