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Journal article
Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A
International journal of environmental research and public health, v 13(7), p705
01 Jul 2016
PMID: 27420082
Abstract
Bisphenol A (BPA) is a ubiquitous compound used in polymer manufacturing for a wide array of applications; however, increasing evidence has shown that BPA causes significant endocrine disruption and this has raised public concerns over safety and exposure limits. The use of renewable materials as polymer feedstocks provides an opportunity to develop replacement compounds for BPA that are sustainable and exhibit unique properties due to their diverse structures. As new bio-based materials are developed and tested, it is important to consider the impacts of both monomers and polymers on human health. Molecular docking simulations using the Estrogenic Activity Database in conjunction with the decision forest were performed as part of a two-tier in silico model to predict the activity of 29 bio-based platform chemicals in the estrogen receptor-alpha (ER alpha). Fifteen of the candidates were predicted as ER binders and fifteen as non-binders. Gaining insight into the estrogenic activity of the bio-based BPA replacements aids in the sustainable development of new polymeric materials.
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Details
- Title
- Experimental Data Extraction and in Silico Prediction of the Estrogenic Activity of Renewable Replacements for Bisphenol A
- Creators
- Huixiao Hong - National Center for Toxicological ResearchBenjamin G. Harvey - Naval Air Warfare Center Weapons DivisionGiuseppe R. Palmese - Drexel UniversityJoseph F. Stanzione - Rowan UniversityHui Wen Ng - National Center for Toxicological ResearchSugunadevi Sakkiah - National Center for Toxicological ResearchWeida Tong - National Center for Toxicological ResearchJoshua M. Sadler - United States Army Research LaboratoryOak Ridge Inst. for Science and Education (ORISE), Oak Ridge, TN (United States)
- Publication Details
- International journal of environmental research and public health, v 13(7), p705
- Publisher
- Mdpi
- Number of pages
- 16
- Grant note
- SERDP WP-2402; SERDP WP-2214 / U.S. Department of Defense; United States Department of Defense U.S. Food and Drug Administration Rowan University U.S. Department of Energy; United States Department of Energy (DOE) Office of Naval Research W911NF-14-2-0086 / Army Research Laboratory; United States Department of Defense; US Army Research Laboratory (ARL)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000380759800081
- Scopus ID
- 2-s2.0-84978513793
- Other Identifier
- 991019168318704721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Environmental Sciences
- Public, Environmental & Occupational Health