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Screening of Potential PFOS Alternatives To Decrease Liver Bioaccumulation: Experimental and Computational Approaches
Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, Jianghan University, Wuhan, P. R. China; Institute of Environment and Health, Jianghan University, Wuhan, P. R. China.
Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, Jianghan University, Wuhan, P. R. China; Key Laboratory of Optoelectronic Chemical Materials and Devices, Ministry of Education, School of Chemical and Environmental Engineering, Jianghan University, Wuhan, P. R. China.
Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, Jianghan University, Wuhan, P. R. China; Institute of Environment and Health, Jianghan University, Wuhan, P. R. China.
Hubei Key Laboratory of Environmental and Health Effects of Persistent Toxic Substances, Jianghan University, Wuhan, P. R. China; Institute of Environment and Health, Jianghan University, Wuhan, P. R. China.
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2019 (English)In: Environmental Science and Technology, ISSN 0013-936X, E-ISSN 1520-5851, Vol. 53, no 5, p. 2811-2819Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2019. Vol. 53, no 5, p. 2811-2819
National Category
Pharmaceutical Sciences Environmental Sciences
Identifiers
URN: urn:nbn:se:oru:diva-72792DOI: 10.1021/acs.est.8b05564ISI: 000460709100057PubMedID: 30735364Scopus ID: 2-s2.0-85062326121OAI: oai:DiVA.org:oru-72792DiVA, id: diva2:1291816
Note

Funding Agencies:

Strategic Priority Research Program of the Chinese Academy of Sciences  XDB14030501 

National Nature Science Foundation of China  21477049  21507044  21777061  21806058 

Available from: 2019-02-26 Created: 2019-02-26 Last updated: 2019-03-25Bibliographically approved

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Wang, Thanh

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