中性Per-和多基基物质 (PFAS) 的分子间相互作用,溶液描述物和分区特性
1Health and Environmental Risk Division, National Institute for Environmental Studies (NIES), Onogawa 16-2, Tsukuba 305-8506, Ibaraki, Japan.
Environmental science & technology
|November 1, 2023
概括
了解每和多基基物质 (PFAS) 的环境分区至关重要. 这项研究开发了用于预测PFAS分割系数的模型,揭示了非极性PFAS的气相重要性和对更极性物质的有机相重要性.
科学领域:
- 环境化学环境化学
- 化学热力学化学热力学
背景情况:
- 和多基基物质 (PFAS) 是广泛存在的环境污染物.
- 了解它们的环境分区对于评估运输和命运至关重要.
- 关于 PFAS 分割系数的数据有限,这阻碍了准确的环境建模.
研究的目的:
- 为了确定中性PFAS的多参数线性自由能量关系 (PP-LFER) 溶液描述符.
- 预测不同环境相 (八醇/水,空气/水,八醇/空气) 之间的分配系数.
- 评估PP-LFER模型的准确性,并将其与量子化学预测进行比较.
主要方法:
- 测量了60个中性PFAS的同热气体染色学 (GC) 保留时间,使用不同的极性列.
- 将GC数据与新的和现有的八醇/水分区系数数据结合起来.
- 开发了PP-LFER模型来导出溶液描述符并预测分区系数.
- 与COSMO热模型相比,验证了PP-LFER预测.
主要成果:
- 获得了47个PFAS的完整一组溶液描述剂,描述了它们的分子间相互作用.
- PP-LFER模型准确地预测了分区系数,显示出与COSMO热量有很好的一致性.
- 创建了一个化学分区空间图,说明环境分布驱动因素.
- 证明了空气阶段在分布非极性/弱极性PFAS中的主要作用.
结论:
- PP-LFER模型对于预测中性PFAS的分区特性具有高度准确性.
- 这些模型有效地填补了PFAS环境分区中的关键数据缺口.
- PFAS的环境分布受极性影响,其中空气和有机相起着重要作用.
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