Designing QSARs for parameters of high throughput toxicokinetic models using open-source descriptors
The MS Excel file (Dawson et al S2 Supporting information.xlsx) contains multiple sheets containing the training sets, test sets, and predictions for intrinsic metabolic clearance (Clint), fraction unbound in plasma (fup), and bioactivity-exposure ratios (BER), for ToxCast and pharmaceutical-like chemicals. The Word file (Dawson et al S1 Supporting Information.docx) provides additional supporting information on assembly of the training and test sets for Clint, fup, and BER. The data dictionary describes the terms used in the supporting information, S1 and S2.
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, (2021).
Complete Metadata
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[ "020:00" ] |
|---|---|
| describedBy | https://pasteur.epa.gov/uploads/10.23719/1502430/documents/Data%20Dictionary%20and%20Guide%20to%20Supporting%20Information.docx |
| describedByType | application/vnd.openxmlformats-officedocument.wordprocessingml.document |
| identifier | https://doi.org/10.23719/1502430 |
| programCode |
[ "020:095" ] |
| references |
[ "https://doi.org/10.1021/acs.est.0c06117", "https://pasteur.epa.gov/uploads/10.23719/1502430/documents/Dawson%20et%20al%20S1%20Supporting%20Information.docx" ] |
| rights | null |
