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Use of Threshold of Toxicological Concern (TTC) with High Throughput Exposure Predictions (HTE) as a Risk-Based Screening Approach to Prioritize More Than Seven Thousand Chemicals

Metadata Updated: November 12, 2020

The dataset that was evaluated in this approach was taken from Wambaugh et al [29] who filtered the Tox21 library to reflect substances with similar uses to those in NHANES.

The zip file contains the supplementary information being provided for the re-analysis performed in this dataset. There was no specific code as such developed for the analysis aside from using KNIME to help combine different outputs from different tools including Leadscope in order to arrive at the counts reflected in Table 2 of the manuscript. Instead of this very laborious approach, we re-did the analysis using Toxtree alone and streamlined the processing of the outcomes with R. This is documented in the supplementary information file.

List of files:

SMARTS Toxtree schemes use to identify carbamates, OPs and steroids Carbamates.tml OPs.tml Steroids.tml

R code used to manipulate the various outputs derived from processing the associated sdf through the Kroes, specific Toxtree schemes and Cramer scheme within Toxtree TTC_HTTK.R

R data file HTTK_TTC_070218.RData

sdf file used in the analysis HTTK_7K_mod_kekule.sdf.

This dataset is associated with the following publication: Patlewicz, G., J. Wambaugh, S. Felter, T. Simon, and R. Becker. Utilizing Threshold of Toxicological Concern (TTC) with High Throughput Exposure Predictions (HTE) as a Risk-Based Prioritization Approach for thousands of chemicals. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 7: 58-67, (2018).

Access & Use Information

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

Downloads & Resources

References

https://doi.org/10.1016/j.comtox.2018.07.002

Dates

Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020
Publisher U.S. EPA Office of Research and Development (ORD)
Maintainer
Identifier https://doi.org/10.23719/1503180
Data Last Modified 2018-07-02
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Harvest Object Id 848118ad-d712-4ada-a001-eaf0fa605507
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license.html
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 https://doi.org/10.1016/j.comtox.2018.07.002
Source Datajson Identifier True
Source Hash 55106777ebeeefc7473974221e80b5f45cdfb361
Source Schema Version 1.1

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