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Designing QSARs for parameters of high throughput toxicokinetic models using open-source descriptors

Metadata Updated: August 14, 2022

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).

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources



Metadata Created Date August 14, 2022
Metadata Updated Date August 14, 2022

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date August 14, 2022
Metadata Updated Date August 14, 2022
Publisher U.S. EPA Office of Research and Development (ORD)
Data Last Modified 2021-09-29
Public Access Level public
Bureau Code 020:00
Schema Version
Data Dictionary
Data Dictionary Type application/vnd.openxmlformats-officedocument.wordprocessingml.document
Harvest Object Id 2ac44e63-0ea5-48f6-8f9c-a56621e5cd04
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
Program Code 020:095
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents,
Source Datajson Identifier True
Source Hash 047441bed50b71f1f5dfcfeeae16d9a7dd9adf0b
Source Schema Version 1.1

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