An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS)

Baker, Tracy J.; Tonkyn, Russell G.; Thompson, Christopher J.; Dunlap, Megan K.; Koster Van Groos, Paul; Thakur, Nikita A.; Wilhelm, Michael J.; Myers, Tanya L.; Johnson, Timothy J.

doi:10.1016/j.jqsrt.2022.108420

An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS)

Journal Article · Sun Jan 01 04:00:00 EST 2023 · Journal of Quantitative Spectroscopy and Radiative Transfer

DOI:https://doi.org/10.1016/j.jqsrt.2022.108420· OSTI ID:1906272

^[1]; Tonkyn, Russell G. ^[1]; ^[1]; Dunlap, Megan K. ^[1]; Koster Van Groos, Paul ^[2]; Thakur, Nikita A. ^[2]; Wilhelm, Michael J. ^[1]; Myers, Tanya L. ^[1]; Johnson, Timothy J. ^[1]

BATTELLE (PACIFIC NW LAB)
APTIM

We report the construction of a database of vetted infrared spectra specifically targeting volatile fluorocarbon gases that may be emitted during thermal treatment of per- and polyfluoroalkyl substances (PFAS) to assist understanding of treatment processes and improve quantification. To populate this database, protocols derived from the Pacific Northwest National Laboratory (PNNL) infrared spectral database are used, curtailing the species selection for this data set. Each spectrum in the database is a weighted average derived from 10 or more individual measurements at different partial pressures (static method) or flow rates (dissemination method) to yield good fidelity of both strong and weak infrared signatures, with each composite spectrum ranging from = 6500 cm-1 to = 600 cm-1 with an apodized resolution of 0.112 cm-1. This resolution was chosen to fully resolve all spectral features, recognizing that atmospheric pressure broadening results in nearly all ro-vibrational lines having linewidths = 0.1 cm-1. As an example case, application of the database is demonstrated via identification and quantification of dominant 1H-perfluoroheptane and perfluorohept-1-ene fluorocarbon products resulting from thermal decomposition of perfluorooctanoate (PFOA) below 450 °C.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1906272

Report Number(s):: PNNL-SA-177601

Journal Information:: Journal of Quantitative Spectroscopy and Radiative Transfer, Journal Name: Journal of Quantitative Spectroscopy and Radiative Transfer Vol. 295

Country of Publication:: United States

Language:: English

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