Harnessing the power of data: unleashing the potential of the US EPA Comptox Chemicals Dashboard through public APIs

The CompTox Chemicals Dashboard, a widely acclaimed resource for chemistry, toxicity, and exposure information, provides data for over 1.2 million chemicals. This comprehensive platform encompasses chemical properties, environmental fate, transport, hazard assessments, in vitro to in vivo extrapolation (IVIVE) data, exposure predictions, bioactivity data, and more. To further extend the accessibility and usability of this vast repository, we have developed RESTful public application programming interfaces (APIs) hosted on the secure cloud.gov environment, enabling seamless integration of this rich data into computational biology pipelines and web visualizations. These APIs provide an efficient and streamlined approach to accessing the wealth of information available on the US EPA Comptox Chemicals Dashboard. These APIs are divided into three microservices: Chemical, Hazard, and Bioactivity. The Chemical microservice offers APIs for chemical searching, retrieval of chemical structure files in various formats (image, mol, SDF), experimental and predicted chemical properties, fate and transport data, and other relevant data. The Hazard microservice facilitates access to hazard data linked to specific chemicals using the unique DTXSID substance identifier as the chemical primary key, with endpoints for retrieving comprehensive hazard data, human-specific hazard data, and ecotoxicity-related information. The Bioactivity microservice provides APIs for obtaining data related to our bioactivity screening efforts, specifically related to our ToxCast and Tox21 efforts. These APIs are documented on the CCTE API portal (https://api-ccte.epa.gov/docs/), ensuring comprehensive and user-friendly guidance. Integrating these powerful Public APIs into relevant workflows offers numerous benefits to researchers and developers. By eliminating the need for infrastructure-related efforts such as data downloading, database setup, and data importing, scientists can focus on leveraging the up-to-date chemical, hazard, and bioactivity data directly in their applications/pipelines. This seamless integration accelerates research and development processes. It empowers computational biologists to perform data-driven analysis, modeling, and visualization without any hindrances. In this talk, we will explore the process of developing these APIs, provide an overview of the available data, and highlight selected projects using the APIs at present. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.

1. Antony Williams , Charles Lowe and Asif Rashid Harnessing the power of data: Unleashing the potential of the Dashboard through Public APIs Office of Research and Development Application Development Branch/SCDCD/CCTE

2. EPA Tools and Dashboard deliver a lot of data Center for Computational Toxicology and Exposure delivers lots of data and many applications to the community Best known in last decade is the CompTox Chemicals Dashboard Latest architecture for new applications (CCD, GenRA, Rapidtox …) Separate into 2 layers – User interface and Application Programming Interface (API) APIs with duplicate functionality in multiple projects Community can access all available CCD data, and more to come…

3. A publicly accessible website delivering: 1.2M chemicals with related data Experimental/predicted physicochemical property data Experimental Human and Ecological Toxicity data Information regarding chemicals in consumer products Links to other agency websites and public data resources We build tools for scientists, publicly accessible, but complex… 3 CompTox Chemicals Dashboard

4. CompTox Chemicals Dashboard https://comptox.epa.gov/dashboard 4

5. Cheminformatics Modules https://hcd.rtpnc.epa.gov/#/hazard

6. ECOTOX https://cfpub.epa.gov/ecotox/

7. ChemExpo https://comptox.epa.gov/chemexpo

8. Public APIs Facilitating access to our data for ANYONE

9. Public APIs are now an independent Product Common APIs are in one place Requirements come from existing projects as well as API users Run on infrastructure independent from existing applications Infrastructure These APIs will be deployed on the cloud.gov environment These APIs will have a snapshot of data from source databases

10. https://api-ccte.epa.gov/docs

11. cloud.gov is a secure and compliant Platform as a Service (PaaS). cloud.gov is built specifically for government work. The customer team is responsible for their own product’s code. cloud.gov platform handles the security and maintenance of everything underneath. It’s built to keep applications online even with large numbers of users and sharp increases in usage. Around 25 applications from EPA are deployed on cloud.gov

12. Current Status

13. Prototypes in development using APIs Combining data with the APIs for powerful tools

14. Proof-of-Concept Applications Using API Chemical Transformations Database ( CheT )

15. Proof-of-Concept Applications Using API Analytical Methods and Open Spectral Database

16. Proof-of-Concept Applications Using API Analytical Methods and Open Spectral Database

17. Proof-of-Concept Applications Using API ChemSTER

18. Other Prototype APIs Not yet migrated to cloud.gov but accessible

19. Data from Cheminformatics via API

20. API access https://hcd.rtpnc.epa.gov/api/hazard/swagger-ui/index.html

21. We consume APIs also – e. g., PubChem Safety Data

22. PubChem API underpins new Safety Module

23. Work in Progress for Next Release ChemExpo data (chemicals in consumer products) Ecotoxicological data Chemical prediction properties models details

24. Important Links Documentation Link – https://api-ccte.epa.gov/docs API key request – [email protected] Email contact address – [email protected] If anyone wants to use our data for any purpose please contact us… Let’s see what you can do with it!!!