{"accessLevel": "public", "bureauCode": ["020:00"], "contactPoint": {"fn": "Rogelio Tornero-Velez", "hasEmail": "mailto:tornero-velez.rogelio@epa.gov"}, "describedBy": "https://pasteur.epa.gov/uploads/10.23719/1522636/documents/Data%20Dictionary%20and%20Guide%20to%20Supporting%20Information.docx", "describedByType": "application/vnd.openxmlformats-officedocument.wordprocessingml.document", "description": "Additional details used in the methods are found in the MS Word file \u201cS1_Dawson et al._Supporting_Information.docx\u201d. The MS Excel file \u201cS2_Dawson et al. Supporting Information.xlsx\u201d contains datasets and graphical results.  The Excel file sheets are as follows: S2.1 illustrates Clint hepatic flow calculations, S2.2 - 5 include training and test data sets; S2.6-7 include figures illustrating Clint  model selection criteria and assemblages of model descriptors; S2.8 includes confusion matrices for evaluation Clint model,  S2.9-10 include figures illustrating fup model selection criteria and assemblages of model descriptors (with ranges); S2.11 includes tables of model assessments of the Clint test set, S2.12 includes information relevant to BER calculations for the ToxCast test set, S2.13 includes information relevant to BER calculations for Tox21 chemicals, and S2.14 provides information on different transformations for fup. \n\nThis dataset is associated with the following publication:\nDawson, D., B. Ingle, K. Phillips, J. Nichols, J. Wambaugh, and R. Tornero-Velez. Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors.   ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 55(9): 6505, (6517).", "distribution": [{"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1522636/S1_Dawson%20et%20al.%20_Supporting%20Information.docx", "mediaType": "application/vnd.openxmlformats-officedocument.wordprocessingml.document", "title": "S1_Dawson et al. _Supporting Information.docx"}, {"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1522636/S2_Dawson%20et%20al.%20Supporting_Information.xlsx", "mediaType": "application/vnd.openxmlformats-officedocument.spreadsheetml.sheet", "title": "S2_Dawson et al. Supporting_Information.xlsx"}], "identifier": "https://doi.org/10.23719/1522636", "keyword": ["Environmental toxicology", "domain of applicability", "machine learning", "metabolic clearance", "plasma protein binding", "quantitative structure activity relationship (QSAR)"], "license": "https://pasteur.epa.gov/license/sciencehub-license.html", "modified": "2018-06-29", "programCode": ["020:000"], "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/10.1021/acs.est.0c06117"], "rights": null, "title": "Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors"}