PFAS Incineration: Known Unknowns, Reaction Simulation, and ML to Predict Product Properties

Per- and polyfluoroalkyl substances (PFAS) are a group of chemicals used for their impressive stability, a property which has also led them to be found polluting virtually every sector of the environment-including our own bodies. Presently, our ability to destroy PFAS is limited largely to incineration, whose products and side effects are poorly understood. Research on PFAS incineration is constrained by high experimental costs and difficulty in accurately measuring reaction products. This presents an opportunity for computer simulation and machine learning to provide valuable assistance. In this study, three kinds of thermal PFAS decomposition are simulated. Further, to broaden physical understanding of PFAS incineration products, a recent in-house machine learning model for predicting the octanol-water partition coefficient (LogP) of chemicals is improved and applied to simulation results. A decrease in LogP is observed in all treatments, with the most dramatic effect (-2 average LogP) observed in oxidative pyrolysis.