The ubiquitous presence, toxicity, and bioaccumulation of per- and polyfluoroalkyl substances (PFAS) has defined these chemicals as global environmental contaminants. In the United States, the two most widely discussed PFAS (perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS)) are federally regulated in drinking water. Remediation is paramount to decrease the environmental footprint associated with these chemicals. Thus, it is important to be able to accurately detect and identify PFAS in environmental samples. Currently, several methods under consideration require generating concentrated PFAS streams, such as using membranes or resins, prior to the implementation of degradation techniques.  19-Fluorine NMR is a suitable detection, identification, and quantitative method of PFAS if concentrated samples are available. Our previous work has involved developing a computational protocol to accurately calculate the 19-F chemical shifts of PFAS. In this work, this method is applied to short-chain polyfluoroalkyl substances, since these chemicals are often precursors to perfluorinated compounds, and they can also be intermediates in degradation processes. In addition, the accuracy of this method pertaining to polyfluorinated compounds is determined by collecting experimental 19-F NMR chemical shifts. This computational and experimental 19-F NMR study demonstrates the validity of the developed computational protocol in accurately predicting the presence of short-chain polyfluoroalkyl substances.

Predicting 19F NMR chemical shifts of polyfluorinated molecules: Authenticating the method to probe structures

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.