Grulke_EPA’s DSSTox Chemical Structure Database

The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances spanning hundreds of lists of interest to EPA and environmental researchers. From its inception, DSSTox has focused curation efforts on resolving chemical identifier errors and conflicts in the public domain towards the goal of assigning accurate chemical structures to data and lists of importance to the environmental research and regulatory community. In 2014, the legacy, manually curated DSSTox_V1 content was migrated to a MySQL data model, with modern cheminformatics tools supporting both manual and automated curation processes to increase efficiencies. Currently, DSSTox serves as the core foundation of EPA’s CompTox Chemicals Dashboard [https://comptox.epa.gov/dashboard], which provides public access to DSSTox content in support of a broad range of modeling and research activities within EPA and, increasingly, across the field of computational toxicology. This dataset is associated with the following publication: Grulke, C., A. Williams, I. Thillainadarajah, and A. Richard. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 12: 100096, (2019).

                                            [
  "020:00"
]
                                        

                                            {
  "fn": "Ann Richard",
  "hasEmail": "mailto:richard.ann@epa.gov"
}
                                        

                                            [
  {
    "title": "https://doi.org/10.23645/epacomptox.8068211.v1",
    "accessURL": "https://doi.org/10.23645/epacomptox.8068211.v1"
  }
]
                                        

                                            [
  "DSSTox",
  "Structure curation",
  "chemistry database",
  "computational toxicology",
  "data quality",
  "environmental science",
  "qsar"
]
                                        

                                            [
  "020:095"
]
                                        

                                            {
  "name": "U.S. EPA Office of Research and Development (ORD)",
  "subOrganizationOf": {
    "name": "U.S. Environmental Protection Agency",
    "subOrganizationOf": {
      "name": "U.S. Government"
    }
  }
}
                                        

                                            [
  "https://doi.org/10.1016/j.comtox.2019.100096"
]
                                        

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