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Live demo of repository for nearly 900k chemicals

On the 11 May WMG hosted a live webinar led by Antony “Tony” Williams (Cheminformatician, Center for Computational Toxicology and Exposure) from the US Environmental Protection Agency (EPA). Over 25 researchers joined the webinar - the first joint activity to share the agency’s research/evidence base with the wider Warwick community.

Online Meeting

Tony kindly showcased the CompTox Chemicals Dashboard, a ”first-stop-shop” for chemistry, toxicity and exposure information for over 875,000 chemicals. Data and models within the Dashboard help with efforts to identify chemicals of most need of further testing and reducing the use of animals in chemical testing. Tony navigated the online audience through the various types of data available for single chemical substances and highlighted the efforts the team puts in to curating the data. He demonstrated the rich visualizations integrated into the application (for example shown in the figure below for bioactivity screening data) as well as real-time predictions for chemicals drawn by a user on the website. Tony showed the ~240 lists of chemicals (https://comptox.epa.gov/dashboard/chemical_lists) that are available and these include drugs, pesticides, minerals, and many other categories of chemicals. He also demonstrated the ability to search the batch interface for thousands of chemicals at a time to source, for example, property and toxicity data.

EPA Slide sharing

Tony commented;

“A short overview of the dashboard only scratches the surface in terms of data and capabilities that have been delivered over five years of development. The dashboard has multiple use cases including sourcing data that can be used for assessment purposes, specifically hazard and exposure data, and chemical identification using mass spectrometry data (i.e. mass or formulae).”

He especially emphasized that the work reflects the contributions of many tens of people across the agency and that the data and functionality expands with each release, the next due in July 2020.

Dr Tara Schiller, materials expert from WMG, could not resist exploring the tool during the live webinar, she said;

“The dashboard is really easy to navigate, considering the amount of information it holds. There is potential for WMG to work with the EPA to bring together information on chemicals in paints, coatings and batteries, which will also be of significant interest to our industrial collaborators”.

Professor Carsten Maple, Deputy Pro-Vice-Chancellor (North America) at Warwick closed the webinar, welcoming this collaboration with EPA. He said;

‘’This exciting webinar marks the start of a productive collaboration with the EPA as part of Warwick’s strategy to develop international collaborations with North America.’’