Persistent organic pollutants (POPs) are a class of substances that can cause major health issues in humans and other animals alike. They are difficult to track through the environment and even more difficult to remove. One of the ways in which we can learn more about these compounds is through the bioconcentration factor (BCF). Little work has been done to differentiate the effects of POP stereoisomers and degradation products on human populations, flora, and fauna. For this work, the selected POPs included Aldrin and related compounds, Chlordane and related compounds, Endosulfan and related compounds, and Hexabromocyclododecane. To learn more about the BCF of the selected compounds, the SMD solvent model was used to find the octanol-water partition coefficient (Kow) and the olive oil-water partition coefficient (Kvow). The basis set used was 6-31G (d) and the B3LYP density functional. A linear regression was performed to investigate the potential relationship between the Kv/ow and BCF. Other molecules with known BCF values were also used to strengthen the regression. This regression showed a potential correlation between the Kv/ow and the BCF that would be strengthened by more information about the BCF of POPs.
Wittkop, Emily L., "Solvation Properties of Persistent Organic Pollutants and the Relationship to the Bioconcentration Factor" (2021). Senior Seminars and Capstones. 2.