A publication by Jonathan Antle, undergraduate student in the Department of Chemistry, Paul Vexelman, graduate of St. Bonaventure, and Dr. Scott Simpson, assistant professor of chemistry, has been published in the Journal of Hazardous Materials.
Their publication titled “Resolving unknown isomers of emerging per- and polyfluoroalkyl substances (PFASs) in environmental samples using COSMO-RS-derived retention factor and mass fragmentation patterns” uses computations to help identify
a new class of pollutants called per- and polyfluoroalkyl substances (PFASs). Additional collaborators include researchers in the research group of Dr. Diana Aga, professor of chemistry at University at Buffalo.
These PFAS are a group of man-made chemicals that have been the center of controversy as they have been found to contaminate water, leading to adverse human health effects, such as reproductive and developmental, liver, kidney, and immunological effects.
The most consistent findings are increased cholesterol levels to exposed populations.
Researchers are also finding that PFAS are related to low infant birth weights, effects on the immune system, cancer, and even thyroid hormone disruption. The danger of these compounds can easily accumulate and stay in the body for long periods of
“The sad fact is that every human on the planet has been exposed to these compounds,” said Simpson. “They are found in a wide range of consumer products ranging from dental floss, food packaging, cookware, and even pizza boxes.”
In fact, the 2019 film "Dark Waters" focuses on Robert Bilott’s case against the chemical manufacturer corporation DuPont’s release of these compounds. There is a large number of these compounds and very few have been identified.
Without proper identification, health risks to humans cannot be adequately assessed.
However, Simpson has a positive outlook on the problem. “My undergraduate research students are finding ways to identify these compounds via completely safe computations, and that is what our publication is about," he said.