{"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"}