{
  "accessLevel": "public",
  "bureauCode": [
    "020:00"
  ],
  "contactPoint": {
    "fn": "Katherine Phillips",
    "hasEmail": "mailto:phillips.katherine@epa.gov"
  },
  "description": "This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite (EPI Suite) program. \n\nThis dataset is associated with the following publication:\nPhillips, 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).",
  "distribution": [
    {
      "downloadURL": "https://pasteur.epa.gov/uploads/508/epi_suite_physicochemical_properties.xlsx",
      "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
      "title": "epi_suite_physicochemical_properties.xlsx"
    },
    {
      "downloadURL": "https://pasteur.epa.gov/uploads/508/toxprint_structural_descriptors.xlsx",
      "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet",
      "title": "toxprint_structural_descriptors.xlsx"
    }
  ],
  "identifier": "A-wdcg-508",
  "keyword": [
    "ExpoCast",
    "alternatives assement",
    "consumer products",
    "functional use",
    "high-throughput screening",
    "machine learning algorithms",
    "qsar"
  ],
  "license": "https://pasteur.epa.gov/license/sciencehub-license.html",
  "modified": "2016-11-30",
  "programCode": [
    "020:095"
  ],
  "publisher": {
    "name": "U.S. EPA Office of Research and Development (ORD)",
    "subOrganizationOf": {
      "name": "U.S. Environmental Protection Agency",
      "subOrganizationOf": {
        "name": "U.S. Government"
      }
    }
  },
  "references": [
    "https://doi.org/10.1039/c6gc02744j"
  ],
  "rights": null,
  "title": "Quantitative Structure-Use Relationship (QSUR) Model Descriptors"
}