Apr 15, 2020 A publication by Alex Izydorczak, a 2019 graduate of the Department of Chemistry, and Dr. Scott Simpson, assistant professor of chemistry, has been accepted for publication in ChemistrySelect, a journal of ChemPubSoc Europe.

Their publication, titled "Accurate Prediction of Gas Chromatographic Retention Times via Density Functional Theory Calculations: A Case Study Using Brominated Flame Retardants," looks at using computations to study polybrominated diphenyl ethers (PBDEs), a class of legacy flame retardants.

This study allows for people to use computations, rather than chemicals, to identify the pollutants in environmental and/or tissue samples. Additional collaborators include researchers in the research group of Dr. Diana Aga, professor of chemistry at University at Buffalo.

PBDEs are chemicals that have been used in a wide variety of products such as building materials, plastics, and even furnishings. Because of their toxicity, industrial production of some PBDEs is restricted by the Stockholm Convention, a treaty to control and phase out major persistent organic pollutants. In fact, only some of the possible forms of the large class of PBDEs have been phased out of manufacturing in 2004 (penta- and octaBDEs).  

The St. Bonaventure Consortium for the Study of Pregnancy and Prenatal Development, of which Simpson is a member, is interested in factors that impact pregnancy and prenatal development. This publication by Izydorczak et. al. is directly in line with these initiatives as PBDEs have been reported to be found in breast milk, human serum, and even in infants. 

Additionally, studies have shown a significant decrease in mental developmental scores for children exposed to high levels of PBDEs.

The article can be found here: https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201904878