多参数线性自由能量关系用于分离中性有机化合物以存储脂质
1Department of Municipal Engineering, School of Civil Engineering, Southeast University, Nanjing, Jiangsu 210096, China.
Environmental science & technology
|June 5, 2024
概括
新的模型预测有机化合物如何在储存脂质和水或空气之间进行分离. 这些多参数线性自由能量关系 (PP-LFER) 改善了在25°C的预测和它们的温度依赖性,有助于生物积累评估.
科学领域:
- 环境化学环境化学
- 物理化学 物理化学
- 生物地质化学生物地质化学
背景情况:
- 储存脂质是中性有机化合物生物积累的关键.
- 需要准确的存储脂质分区系数 (K_SLW,K_SLA) 和它们的温度依赖性模型.
- 现有的K_SLW和K_SLA在25°C的多参数线性自由能关系 (PP-LFER) 是有限的.
研究的目的:
- 为K_SLW和K_SLA在25°C时开发可靠的PP-LFER.
- 建立PP-LFER来估计K_SLW和K_SLA的温度依赖性.
- 为了评估被动采样的储存脂类同类.
主要方法:
- 在25°C时收集/转换了278个基于实验的K_SLW和K_SLA值.
- 在25°C时对K_SLW和K_SLA进行校准的PP-LFER.
- 为158种化合物推导出标准的内部能量变化,以校准温度依赖的PP-LFER.
主要成果:
- 开发了强大的PP-LFER用于K_SLW和K_SLA在25°C,精度超过10个数量级 (RMSE 0.17-0.21日志单位).
- 校准的PP-LFER有效地预测了分区的温度依赖.
- 证实低密度聚乙烯是比和聚氧甲基更优越的被动采样储存脂类同类物.
结论:
- 开发的PP-LFERs为25°C的储存脂质分区及其温度依赖提供了准确的预测.
- 这些模型增强了对有机化合物生物积累的理解.
- 低密度聚乙烯被推用于平衡无极和H键受体极性化合物的被动采样.
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