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Quintin Medina

Per- and polyfluoroalkyl substances (PFAS) are a group of synthetic chemicals used in a wide range of consumer products (e.g., fire suppressants, food packaging, clothing, etc.). Although PFAS have many applications, its presence has led to numerous adverse health effects such as cancer, an increase in birth defects, and compromising the immune system. One of the more daunting challenges of studying PFAS is the vast number of PFAS present – over 4000 compounds – of which only a small subset has been studied concerning environmental impact and thermochemical properties. This work focuses on investigating physiochemical properties and potential trends of PFAS via computational approaches. A library containing ∼200 PFAS molecules and their chemical properties is created to include molecular descriptors (Gibbs free energy, pKa, solubility, etc.) generated via density functional theory calculations. This library will highlight similarities within PFAS and provide insight towards developing and improving methods for PFAS removal from the environment.