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从对Per-和多基基物质 (PFAS) 的体外实验中推导膜-水和蛋白质-水分区系数

Ruiwen Chen¹, Derek Muensterman², Jennifer Field³

¹Department of Civil & Environmental Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.

Environmental science & technology

|January 6, 2025

概括

这项研究测量了与膜和人血清白蛋白 (HSA) 结合的和多醇基物质 (PFAS). 结果显示,随着度的增加,PFAS分布从HSA转移到膜,影响生物积累的理解.

科学领域:

环境化学环境化学
毒理学毒理学毒理学
生物化学生物化学

背景情况:

和多醇基物质 (PFAS) 是持久性环境污染物,在生物系统中具有复杂的分布模式.
了解PFAS在生物膜和像人血清白蛋白 (HSA) 这样的蛋白质之间的分离对于评估生物积累和毒性至关重要.

研究的目的:

量化各种PFAS的脂膜-水分区系数 (KMW) 和HSA结合亲和力.
评估分子对接对HSA-PFAS相互作用的预测能力.
在生物体中建模暴露依赖的PFAS分区.

主要方法:

对60个PFAS的KMW和HSA结合亲和力的实验室测量.
使用AutoDock Vina进行分子对接模拟,以预测HSA-PFAS结合.
基于不同度的分布系数进行PFAS分区的体外建模.

主要成果:

对于碳酸和硫酸盐,PFAS的KMW随着化碳链长度的增加而增加.
对于具有C6-C10链的PFAS,HSA亲和力最高,特定的结构子类表现出更大的亲和力.
分子对接准确地预测了HSA-PFAS对于较短链条长度 (C4-C10) 的亲和力.
在低度下,PFAS优先分离到HSA;在高度下,分离转移到脂膜.

结论:

由于PFAS的分离取决于度,随着暴露的增加,它从蛋白质结合转变为膜积累.
在较低的PFAS度下,蛋白质-水分布系数高于膜-水分区系数.
这些发现对解释PFAS暴露数据和毒性研究有重大影响.

关键词:

在PFAS中,有很多方法.人类血清白蛋白的人类血清白蛋白.在的中.在体外 (in vitro) 的情况下.分割系数分割系数.脂蛋白质的膜膜.

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