Analytical Research and Quality Department, Albemarle Corporation, Amsterdam, The Netherlands.
Toxicol Mech Methods. 2011 Mar;21(3):183-92. doi: 10.3109/15376516.2010.543190. Epub 2010 Dec 28.
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.
溴化苄基聚苯乙烯（BrBPS）是一种防火聚合物，可赋予各种苯乙烯聚合物和树脂阻燃性。在这项研究中，使用新颖的筛选过程评估了 BrBPS 的各个成分，以告知与评估对环境和人类健康风险相关的各种终点。为此，使用 B3LYP 密度泛函方法创建了代表性成分，以生成母体分子甲苯、乙苯和枯烯的能量最优溴取代模式。通过重复短时间的分子动力学，然后进行分子力学最小化，确定了成分的代表性低能量构象。所得结构在量子力学 Becke-Perdew GGA 密度泛函水平下进行能量最小化。此后，计算了辛醇：水分配系数、最大分子长度、平均最大直径和横截面直径，以提供有关环境归宿、生物累积性以及哺乳动物和生态毒性的参数信息。讨论了这些数据对于风险评估的相关性。
