Computational assessment of the environmental fate, bioaccumulation, and toxicity potential of brominated...

Brominated benzylpolystyrene (BrBPS) is a fire safety polymer, which imparts flame retardancy in a variety of styrenic polymers and resins. In this study, the individual components of BrBPS were evaluated using a novel screening process to inform various endpoints relevant for assessing risks to the environment and human health. For this purpose, representative components were created using the B3LYP density functional method to generate the energetically optimal bromine substitution patterns of the parent molecules toluene, ethylbenzene, and cumene. Representative low energy conformations of the components were identified by using repetitive short bursts of Molecular Dynamics, followed by Molecular Mechanics minimization. The resulting structures were energy minimized at the quantum mechanical Becke-Perdew GGA density functional level. Thereafter, octanol:water partition coefficients, maximum molecular lengths, average maximum diameters, and cross-sectional diameters were calculated to inform parameters on environmental fate, bioaccumulation, and mammalian and ecological toxicity. The relevance of these data for informing risk assessment is discussed.