数字农科院2.0

Binding of per- and polyfluoroalkyl substances with liver and serum proteins in rats: implications for physiologically based pharmacokinetic modelling

文献类型： 外文期刊

作者： Xiarui Fan;Xiaomin Li;Tong Li;Bing Shao;Shan Niu;Wenhong Fan;Qi Wang;Lv Zhong;Xiangrui Wang;Ziwei Wang;Fujun Ma;Guomao Zheng;Hui Peng;Lili Chen;Zhaomin Dong

作者机构：

关键词： Liver-blood partition;PBPK model;PFAS;Protein binding;Toxicokinetics

期刊名称： Environment International

ISSN： 0160-4120

年卷期： 2025 年 201 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： Understanding the binding between per- and polyfluoroalkyl substances (PFAS) and proteins is essential for elucidating their toxicokinetics and tissue distribution. Here, we quantified the binding affinities of 14 PFAS to rat liver fatty acid-binding protein (rL-FABP) and rat serum albumin (RSA). Results showed that PFAS exhibit strong binding affinities (Ka) to the rL-FABP (103 ∼ 105 M−1), particularly among medium- to long-chain perfluorinated carboxylic acids (PFCAs). The binding affinity of PFAS to RSA ranged from approximately 104 to 105 M−1, with 1 to 4 binding sites. Molecular docking results supported that PFAS binding to proteins is an exothermic process driven by van der Waals forces, hydrogen bonding, and electrostatic interactions. Additionally, long-chain PFCAs were shown to adopt a “U”-shaped conformation within the ligand-binding cavities of rL-FABP and RSA. The newly developed physiologically based pharmacokinetic model using measured binding data demonstrates a substantial improvement in the goodness of fit to experimental observations, reducing the prediction error by 20 %∼216 %. Finally, we found that the PFAS liver-blood partition could be mainly explained by the binding affinity ratios of PFAS to liver and blood proteins, which could be further extrapolated from rats to humans, providing useful insights to understand the tissue distribution of PFAS.

分类号：

  • 相关文献

[1]The diamondback moth, Plutella xylostella, specifically inactivates Mustard Trypsin Inhibitor 2 (MTI2) to overcome host plant defence. Yang, Limei,Jongsma, Maarten A.,Yang, Limei,Fang, Zhiyuan,Yang, Limei,Dicke, Marcel,van Loon, Joop J. A..

[2]Cold-induced modulation and functional analyses of the DRE-binding transcription factor gene, GmDREB3, in soybean (Glycine max L.). Chen, Ming,Xu, Zhaoshi,Xia, Lanqin,Li, Liancheng,Dong, Jianhui,Wang, Qiaoyan,Ma, Youzhi,Cheng, Xianguo.

[3]Twenty-four hours of Thiamethoxam: In vivo and molecular dynamics simulation study on the toxicokinetic and underlying mechanisms in quails (Coturnix japonica). Yifan Pan,Jing Chang,Peng Xu,Yun Xie,Lu Yang,Weiyu Hao,Jianzhong Li,Bin Wan. 2022

[4]New Insights into the Deposition of Zearalenone in Minipigs: A Suitable Bioindicator for Internal Exposure. Wang, Ruiguo,Cui, Na,Yiannikouris, Alexandros,Huang, Yuan,Zhao, Wenyu,Su, Xiaoou,Lin, Gang,Zhu, Ronghua,Song, Zhichao,Wang, Peilong. 2022

[5]Toxicokinetics of Two Oxathiapiprolin Enantiomers in Rats and Their Stereoselective Interaction with Oxysterol Binding Protein. Liang, Xiao,Su, Weiping,Chang, Alan Kueichieh,Zhuang, Chuchu,Pei, Ying,Ai, Jiao,Li, Haoran,Liu, Kai,Li, Jianxin,Fu, Hongfei,Liu, Yuting,Liu, Wenbao,Zhang, Xinzhong. 2022

[6]Commercial compost amendments inhibit the bioavailability and plant uptake of per- and polyfluoroalkyl substances in soil-porewater-lettuce systems. Yuanbo Li,Yue Zhi,Rebecca Weed,Stephen W. Broome,Detlef R.U. Knappe,Owen W. Duckworth. 2024

[7]Pesticides can be a substantial source of trifluoroacetate (TFA) to water resources. Hanna Joerss,Finnian Freeling,Stefan van Leeuwen,Juliane Hollender,Xingang Liu,Karsten Nödler,Zhanyun Wang,Bochi Yu,Daniel Zahn,Gabriel Sigmund. 2024

[8]Unraveling Legacy and Emerging PFAS Characteristics in Milk across 15 Countries (2020-2024): Features, Temporal Trend,s and Risk Priority. Li, Xiaomin,Liu, Yuxin,Li, Tong,Zhao, Nannan,Pei, Xiaoyan,Wang, Ruiguo,Wu, Mingge,Han, Xiaoxu,Liu, Xin,Wang, Peilong,Fu, Jianjie,Jiang, Guibin. 2025

[9]Sources and occurrence of per- and polyfluoroalkyl substances in industrial wastewater and assessment of current treatment approaches: A review. Yonghui Jia,Yuanbo Li,Shuping Kang,Chuanxia Li,Gabriel Munoz,Shilai Hao,Feng Xiao,Yue Zhi,Caihong Liu,Chuhui Zhang. 2025

[10]Fluorine-functionalized metal-organic framework-based substrate for rapid and targeted detection of short-chain perfluoroalkyl substances in environmental waters by surface-enhanced Raman scattering. Yishu Luo,Jie Huang,Qianmin Dong,Huaping Gong,Guicen Ma,Pei Liang. 2026

作者其他论文 更多>>