Estimation of vapor pressures of perfluoroalkyl substances (PFAS) using COSMOtherm.

Abstract

The widespread presence of per- and polyfluoroalkyl substances (PFAS) in the environment and a recognition of their possible health effects has, over the past decade, raised public concerns and led to much new research on these materials. In this field, with so many compounds of potential interest or concern, measuring the physical properties of even a small fraction of these compounds is a formidable task. The research community has turned to use of computational methods to begin to predict many useful properties, based just upon the structure of the compound. In this work, a quantum chemistry computational method (COSMO-RS) has been applied for exploring the possibility and accuracy of PFAS compound property estimation. The vapor pressures and boiling points of eleven PFAS are calculated with COSMOtherm and compared with available experimental data and literature calculation data using other packages. In the meantime, these measured results have permitted evaluation of this popular property estimation technique, which has not yet been fully validated for this class of compounds.