Supplementary Material

This dataset provides supplementary material for the manuscript "From Toxicogenomics Data to Cumulative Assessment Groups: A Mechanistic Framework for Chemical Grouping".

The paper is available at BioRxiv with the DOI:

Contents:

1. SQLite Database 

Filename: 2023_03_20_ctd_pubchem_sqlite.db

The SQLite database integrates manually curated and modified data from the Comparative Toxicogenomics Database (CTD, https://ctdbase.org/) (Davis et al. 2024; https://doi.org/10.1093/nar/gkae883) and PubChem (https://pubchem.ncbi.nlm.nih.gov/). This database serves as the foundation for constructing CGPD Tetramers and facilitates chemical grouping across diverse regulatory contexts.

The database was uploaded for reproducibility purposes to ensure the reproducibility of the analyses presented in the study.
The Snapshot data of the datasets was March 20th, 2023.

Table summarizing the structure of the SQLite database. The data in the tables starting with ’CID’ was collected from PubChem and originated from different source files. Tables starting with ’CTD’ originated from CTD. The snapshot date of the data set is March 20th, 2023.

2. Supplementary Figures and Tables

Filename: Canzler_et_al_Grouping_Supplementary_Material.pdf

The PDF file contains detailed tables and graphical representations of the results and methods used in the study.

3.  Disease Tissue associations

Filename: Disease_Tissuegroups.tsv

The TSV file provides a mapping of disease terms to corresponding tissue groups where this disease is manifested.
For example:

D011660    Pulmonary Heart Disease    Cardiovascular system

Diseases may be linked to one or multiple tissue groups; otherwise, they default to all tissue groups.