Access to both experimental and predicted environmental fate and transport data is facilitated by the US-EPA CompTox Chemicals Dashboard. Providing access to various types of data associated with ~900,000 chemical substances, the dashboard is a web-based application supporting computational toxicology research in environmental chemistry. When experimental physicochemical and fate and transport data are not available, QSAR models developed using curated datasets are used for the prediction of properties. These include: bioaccumulation factors, bioconcentration factors, and biodegradation and fish biotransformation half-lives. For chemicals of interest that are not already registered in the dashboard real-time predictions based on structural inputs are available. This presentation will provide an overview of the dashboard with a focus on the availability of environmental fate and transport data, access to real time predictions, and our ongoing efforts to harvest and curate available experimental data from the literature and online databases. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
US-EPA CompTox Chemicals Dashboard providing access to experimental and predicted environmental fate and transport data
1. CompTox Chemicals Dashboard providing
access to experimental and predicted
environmental fate and transport data
Antony Williams1, Chris Grulke1, Kamel Mansouri2 and Todd Martin3
1) NCCT, U.S. Environmental Protection Agency, RTP, NC
2) Integrated Laboratory Systems, Research Triangle Park, NC.
3) NRMRL, U.S. Environmental Protection Agency, Cincinnati, OH
Fall 2019
ACS Fall Meeting, San Diego
http://www.orcid.org/0000-0002-2668-4821
The views expressed in this presentation are those of the author and do not necessarily reflect the views or policies of the U.S. EPA
2. Overview
• The CompTox Chemicals Dashboard - web-
based database of 875k substances
• Associated data including:
– In vivo hazard data
– In vitro bioactivity screening data
– Link farm to tens of public resources
• Includes experimental and predicted physchem
and experimental fate and transport data
• Access to real-time predictions
• A quick overview of capabilities… 1
22. Built on TEST Web Services
https://www.epa.gov/sites/production/files/2018-08/documents/
webtest_users_guide.pdf
21
23. Batch Searching
• Given a set of chemicals how can data be
harvested?
• OPERA and TEST predictions have been
generated for structures in the database
• How can the dashboard be used to harvest
data for hundreds to thousands of chemicals…
22
30. OPERA pKa Prediction Model
• pKa prediction models based on Open Data
Set of 8000 chemicals – acidic, basic and
amphoteric chemicals
• Accepted for publication to Journal of Cheminformatics29
31. “Chemical Transformation Simulator”
• Chemical Transformation Simulator has public
web services already available
– (1) Abiotic Hydrolysis
– (2) Abiotic Reduction
– (3) Phase 1 Metabolism
30
Mock-up
32. Ongoing Extraction of Data
• Data are extracted from literature based on
agency priorities
• Specific data sets of interest at present
include those available for PFAS chemicals
• Data releases are every 6 months at present
31
33. Conclusion
• Dashboard access to data for ~875,000 chemicals
• Ongoing aggregation of physicochemical property
and environmental fate and transport data
32
• Retraining and rebuilding of
models will occur as new data
are assembled
• Web services already available
for TEST predictions with
services for OPERA next
• Future developments include
integration of chemical
transformation simulator
34. Acknowledgements
EPA-RTP
• An enormous team of contributors
from NCCT, especially the IT
software development team and
data curation team
• US-EPA ECOTOX for sharing data
from their database
• Valery Tkachenko for development
of TEST web services
35. Contact
Antony Williams
NCCT, US EPA Office of Research and Development,
Williams.Antony@epa.gov
ORCID: https://orcid.org/0000-0002-2668-4821
34
https://doi.org/10.1186/s13321-017-0247-6