A SIFT Study of Reactions of Positive and Negative Ions With Polyfluoroalkyl (PFAS) Molecules in Dry and Humid Nitrogen at 393 K
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F25%3A00618617" target="_blank" >RIV/61388955:_____/25:00618617 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0369004" target="_blank" >https://hdl.handle.net/11104/0369004</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/rcm.9975" target="_blank" >10.1002/rcm.9975</a>
Alternative languages
Result language
angličtina
Original language name
A SIFT Study of Reactions of Positive and Negative Ions With Polyfluoroalkyl (PFAS) Molecules in Dry and Humid Nitrogen at 393 K
Original language description
RationaleData are required for SIFT-MS analysis of perfluoroalkyl and polyfluoroalkyl substances (PFAS), which are persistent in the environment and cause adverse health effects. Specifically, the rate coefficients and product ion branching ratios of the reactions of H3O+, NO+, O2+center dot, O-center dot, OH-, O2-center dot, NO2- and NO3- with PFAS vapours are needed.MethodsThe dual polarity SIFT-MS instrument (Voice200) was used to generate these eight reagent ions and inject them into the flow tube with N2 carrier gas at a temperature of 393 K. Vapours of pentafluoropropionic acid, heptafluorobutyric acid, nonafluoro-1-hexanol, perfluoro-2-methyl-2-pentene, perfluorohexanoic acid, perfluoro(2-methyl-3-oxahexanoic) acid, tridecafluoro-1-octanol and nonafluorobutane-1-sulfonic acid were introduced in dry and humid air. Full-scan mass spectra were collected for all reagents at variable PFAS concentrations and analysed numerically.ResultsRate coefficients were determined for 64 reactions, for which 55 positive and 71 negative product ions were identified. The branching ratios for the primary reaction channels were extracted from the data, and the secondary chemistry with H2O molecules was qualitatively assessed. The thermochemical data were calculated for the H3O+ reactions using density functional theory (DFT).ConclusionsAn important observation is that secondary reactions with water molecules remove the positive product ions, making them unsuitable for practical SIFT-MS analysis of PFAS vapours. In contrast, most negative reaction product ions are not significantly affected by humidity and are thus preferred for the SIFT-MS analyses of PFAS substances in various gaseous matrices.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA21-25486S" target="_blank" >GA21-25486S: Selected ion flow drift tube mass spectrometry with negative ions and nitrogen carrier gas</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Rapid Communications in Mass Spectrometry
ISSN
0951-4198
e-ISSN
1097-0231
Volume of the periodical
39
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
e9975
UT code for WoS article
001383360600001
EID of the result in the Scopus database
2-s2.0-85213079219