5 years ago

Extended Virtual Screening Strategies To Link Antiandrogenic Activities and Detected Organic Contaminants in Soils

Extended Virtual Screening Strategies To Link Antiandrogenic Activities and Detected Organic Contaminants in Soils
managing.editor@est.acs.org (American Chemical Society)
A tiered screening strategy based on extensive virtual fractionation and elucidation was developed to simplify identification of toxicants in complex environments. In tier1-virtual fractionation, multivariate analysis (MVA) was set up as an alternative of physical fractionation. In tier2-virtual structure elucidation, in-house quantitative structure–retention relationship (QSRR) models and toxicity simulation methods were developed to simplify nontarget identification. The efficiency of the tiered virtual strategy was tentatively verified by soil samples from a chemical park contaminated by antiandrogenic substances. Eight out of 18 sites were detected as antiandrogenic, while none of them exhibited androgenic agonist potencies. Sixty-seven peaks were selected for further identification by MVA, among which over 90% were verified in androgenic fractions in traditional effect-directed analysis (EDA). With 579 tentative structures generated by in silico fragmentation, 74% were elucidated by QSRR and 65% were elucidated by in silico toxicity prediction. All prior peaks were identified at different confidence levels with over 40% of the identified peaks above confidence level 2b, which has been increased over 40% with less than half of the time spent compared to traditional EDA. Such a combination of tiered virtual screening methods provides more efficient and rapid identifications of key toxicants at contaminated sites.

Publisher URL: http://dx.doi.org/10.1021/acs.est.7b03324

DOI: 10.1021/acs.est.7b03324

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.