Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors
Additional details used in the methods are found in the MS Word file “S1_Dawson et al._Supporting_Information.docx”. The MS Excel file “S2_Dawson et al. Supporting Information.xlsx” 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.
This dataset is associated with the following publication:
Dawson, 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).
Complete Metadata
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"fn": "Rogelio Tornero-Velez",
"hasEmail": "mailto:tornero-velez.rogelio@epa.gov"
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| 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 “S1_Dawson et al._Supporting_Information.docx”. The MS Excel file “S2_Dawson et al. Supporting Information.xlsx” 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. This dataset is associated with the following publication: Dawson, 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 |
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"downloadURL": "https://pasteur.epa.gov/uploads/10.23719/1522636/S1_Dawson%20et%20al.%20_Supporting%20Information.docx"
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| 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)"
]
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| license | https://pasteur.epa.gov/license/sciencehub-license.html |
| modified | 2018-06-29 |
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"name": "U.S. EPA Office of Research and Development (ORD)",
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| 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 |
