Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives

This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse.

This dataset is associated with the following publication: Phillips, K., J. Wambaugh, C. Grulke, K. Dionisio, and K. Isaacs. High-throughput screening of chemicals as functional substitutes using structure-based classification models. GREEN CHEMISTRY. Royal Society of Chemistry, Cambridge, UK, 19: 1063-1074, (2017).

Data and Resources

Field Value
accessLevel public
bureauCode {020:00}
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
identifier A-wdcg-510
license https://pasteur.epa.gov/license/sciencehub-license.html
modified 2016-11-30
programCode {020:095}
publisher U.S. EPA Office of Research and Development (ORD)
publisher_hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
references {https://doi.org/10.1039/c6gc02744j}
resource-type Dataset
source_datajson_identifier true
source_hash 1033e09ba8163550e5845ee2a9217fe138299756
source_schema_version 1.1
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • alternatives-assement
  • amerigeo
  • amerigeoss
  • ckan
  • consumer-products
  • expocast
  • functional-use
  • geo
  • geoss
  • high-throughput-screening
  • machine-learning-algorithms
  • national
  • north-america
  • qsar
  • united-states
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Katherine Phillips
maintainer_email phillips.katherine@epa.gov
metadata_created 2025-11-21T20:51:34.067468
metadata_modified 2025-11-21T20:51:34.067473
notes This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. This dataset is associated with the following publication: Phillips, K., J. Wambaugh, C. Grulke, K. Dionisio, and K. Isaacs. High-throughput screening of chemicals as functional substitutes using structure-based classification models. GREEN CHEMISTRY. Royal Society of Chemistry, Cambridge, UK, 19: 1063-1074, (2017).
num_resources 1
num_tags 15
title Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives