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).