Center for PFAS Research

• Interfacial adsorption and dynamics of fluorotelomers with soil minerals – mechanistic insights

  Published on November 8, 2024
  This study provides cluster size dependent diffusion behavior of surface adsorbed fluorotelomer molecules in each clay mineral. These mechanistic insights are necessary to understand the environmental footprint of fluorotelomers around contaminated sites.

• Per- and Polyfluoroalkyl (PFAS) Disruption of Thyroid Hormone Synthesis

  Published on September 10, 2024
  Mid- to long-chain PFAS impact thyroid hormone synthesis by changing the local hydrogen bond network as well as the required orientation of hormonogenic residues, stopping the production of thyroxine (T4).

• Interaction of Per- and Polyfluoroalkyl Substances with Estrogen Receptors in Rainbow Trout (Oncorhynchus mykiss): An In Silico Investigation

  Published on August 29, 2024
  This study shows that PFAS binds to both the estrogen α and estrogen β receptors, albeit via different binding modes, due to a modification of an amino acid in the binding site as a result of a reorientation of residues in the binding pocket.

• Detection, Quantification, and Isomer Differentiation of Per- and Polyfluoroalkyl Substances (PFAS) Using MALDI-TOF with Trapped Ion Mobility

  Published on January 22, 2024
  There is an urgent need to develop analytical methodologies for the characterization of PFAS in various sample matrices.

• Binding of Per- and Polyfluoroalkyl Substances (PFAS) to the PPARγ/RXRα-DNA Complex

  Published on November 22, 2023
  For the first time in the literature, PFAS are postulated to bind to the DNA binding domain in a nonspecific manner. In addition, for the PPARγ ligand binding domain, l-carnitine shows promise in replacing smaller PFAS from the pocket.

• Influence of Soil Minerals on the Adsorption, Structure, and Dynamics of GenX

  Published on July 26, 2023
  This study provides molecular-level insights into the impact of three different common soil constituents that vary in mineralogical composition and surface charge distribution in dictating the adsorption and transport characteristics of GenX.

• Thermochemistry of per- and polyfluoroalkyl substances

  Published on November 5, 2022
  Gas phase thermochemical properties of per- and polyfluoroalkyl substances (PFAS) have been determined in this work, which will aid in the understanding of the long-range transport behavior of PFAS in the atmosphere.

• Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning

  Published on September 26, 2022
  To find alternatives for the most commonly used PFAS molecules that maintain their desirable chemical properties but are not adverse to biological lifeforms, a novel approach based upon machine learning was utilized.

• Adsorption, Structure, and Dynamics of Short- and Long-Chain PFAS Molecules in Kaolinite: Molecular-Level Insights

  Published on May 11, 2022
  This study reports for the first time the fundamental molecular-level insights into the adsorption, interfacial structure, and dynamics of short- and long-chain PFAS molecules at the water-saturated mesopores of kaolinite clay.

• Implication of cation-bridging interaction contribution to sorption of perfluoroalkyl carboxylic acids by soils

  Published on February 28, 2022
  Partitioning in soil organic matter (SOM) is an important contribution to PFCA sorption by soils.