Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational Approaches

CORC > 生态环境研究中心 > 中国科学院生态环境研究中心 > 环境化学与生态毒理学国家重点实验室

	Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational Approaches
	Cao, Huiming ; Zhou, Zhen ; Wang, Ling ; Liu, Guangliang ; Sun, Yuzhen ; Wang, Yawei ; Wang, Thanh ; Liang, Yong
刊名	ENVIRONMENTAL SCIENCE & TECHNOLOGY
	2019-03-05
卷号	53 期号:5 页码:2811-2819
ISSN号	0013-936X
英文摘要	Perfluorooctanesulfonate (PFOS) is a persistent organic pollutant with significant bioaccumulation potential in liver tissues. Exposure to PFOS could cause increase of liver weight, induce adenomas of the liver, and cause hepatomegaly. Alternatives of PFOS might be designed and synthesized that have significantly lower liver bioaccumulation. In this study, we conducted animal exposure experiments to investigate tissue accumulations of 14 per- and polyfluoroalkyl substances. Correlation analysis demonstrated that accumulation of the compounds in rat liver had strong correlations with their binding affinities of liver fatty acid binding protein (LFABP). Thus, we combined a quantitative structure activity relationship model with molecular dynamics (MD) simulations to develop computational models to predict the LFABP binding affinities of two newly synthesized alternatives, perfluorodecalin-2-sulfonic acid and N-diperfluorobutanoic acid. The binding characteristics of the PFOS alternatives for LFABP were elaborated to explore how the different structural modifications of molecules influenced the underlying binding mechanisms. Subsequent animal experiments demonstrated that the binding free energy calculations based on the MD simulations provided a good indicator to reflect the relative degree of liver accumulation of the PFOS alternatives in the same exposure doses and durations. Our findings from the combination of experimental exposure and computational model can provide helpful information to design potential alternatives of PFOS with weak LFABP binding capability and low liver accumulation.
内容类型	期刊论文
源URL	[http://ir.rcees.ac.cn/handle/311016/43007]
专题	生态环境研究中心_环境化学与生态毒理学国家重点实验室
作者单位	1.Jianghan Univ, Key Lab Optoelect Chem Mat & Devices, Minist Educ, Sch Chem & Environm Engn, Wuhan 430056, Hubei, Peoples R China 2.Chinese Acad Sci, State Key Lab Environm Chem & Ecotoxicol, Res Ctr Ecoenvironm Sci, POB 2871, Beijing 100085, Peoples R China 3.Orebro Univ, MTM Res Ctr, Sch Sci & Technol, S-70182 Orebro, Sweden 4.Jianghan Univ, Inst Environm & Hlth, Wuhan 430056, Hubei, Peoples R China 5.Jianghan Univ, Hubei Key Lab Environm & Hlth Effects Persistent, Wuhan 430056, Hubei, Peoples R China
推荐引用方式 GB/T 7714	Cao, Huiming,Zhou, Zhen,Wang, Ling,et al. Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational Approaches[J]. ENVIRONMENTAL SCIENCE & TECHNOLOGY,2019,53(5):2811-2819.
APA	Cao, Huiming.,Zhou, Zhen.,Wang, Ling.,Liu, Guangliang.,Sun, Yuzhen.,...&Liang, Yong.(2019).Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational Approaches.ENVIRONMENTAL SCIENCE & TECHNOLOGY,53(5),2811-2819.
MLA	Cao, Huiming,et al."Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational Approaches".ENVIRONMENTAL SCIENCE & TECHNOLOGY 53.5(2019):2811-2819.