Experimental data extraction and in silico prediction of the estrogenic activity of renewable replacements for bisphenol A

Huixiao Hong, Benjamin G. Harvey, Giuseppe R. Palmese, Joseph F. Stanzione, Hui Wen Ng, Sugunadevi Sakkiah, Weida Tong, Joshua M. Sadler

Research output: Contribution to journalArticlepeer-review

28 Scopus citations

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-α (ERα). 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.

Original languageEnglish (US)
Article number705
JournalInternational journal of environmental research and public health
Volume13
Issue number7
DOIs
StatePublished - Jul 12 2016

All Science Journal Classification (ASJC) codes

  • Public Health, Environmental and Occupational Health
  • Health, Toxicology and Mutagenesis

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