All tables, plus the data for generating figures presented in the manuscript "High-Throughput Screening and Chemotype-Enrichment Analysis of ToxCast Phase II Chemicals Evaluated for Human Sodium-Iodide Symporter (NIS) Inhibition". This dataset is associated with the following publication: Wang, J., D. Hallinger, A. Murr, A. Buckalew, R. Lougee, A. Richard, S. Laws, and T. Stoker. High-Throughput Screening and Chemotype-Enrichment Analysis of ToxCast Phase II Chemicals Evaluated for Human Sodium-Iodide Symporter (NIS) Inhibition. ENVIRONMENT INTERNATIONAL. Elsevier B.V., Amsterdam, NETHERLANDS, 377-386, (2019).

Abbreviations and data for manuscript Figures in the main text and supplemental. This dataset is associated with the following publication: Stoker, T., J. Want, A. Murr, J. Bailey, and A.R. Buckalew. High-Throughput Screening of ToxCast PFAS Chemical Library for Potential Inhibitors of the Human Sodium Iodide Symporter. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 36(3): 380-389, (2023).

Data on 1855 chemicals were generated during ToxCast Phases I and II and Tox21 screening using 11 AR-related in vitro assays to build a computational network model for AR pathway activity. This dataset is associated with the following publication: Kleinstreuer, N.C., P. Ceger, E. Watt, M. Martin, K. Houck, P. Browne, R. Thomas, W. Casey, D. Dix, D. Allen, S. Sakamuru, M. Xia, R. Huang, and R. Judson. (Chemical Research in Toxicology) Development and Validation of a Computational Model for Androgen Receptor Activity. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 30(4): 946-964, (2017).

Data pertaining to a NIS-expressing cell line, hNIS-HEK293T-EPA, and its screening capabilities for determining inhibitors of NIS-mediated iodide uptake. This dataset is associated with the following publication: Hallinger, D., A. Murr, A. Buckalew, S. Simmons, T. Stoker, and S. Laws. Development of a Screening Approach to Detect Thyroid Disrupting Chemicals that Inhibit the Human Sodium/Iodide Symporter (NIS). TOXICOLOGY IN VITRO. Elsevier Science Ltd, New York, NY, USA, 66-78, (2017).

Table S1: Tox21 IDs mapped to NCGC IDs, PubChem IDs, and DSSTox IDs, and indicating NCATS, NTP and EPA partner library associations (date stamped February 24, 2020). Table S2: DSSTox TOX21SL list of substance IDs and structure formula, molecular weight, SMILES, InChI, and QSAR-ready SMILES (downloaded January 24, 2020). Table S3: DSSTox TOX21SL DTXSID overlaps with EPA CompTox Dashboard lists (downloaded January 24, 2020). Table S4: Predicted physicochemical properties and toxicities generated from OPERA, T.E.S.T, CORINA, and Derek Nexus models. Table S5: ToxPrint (V2.0_r711) fingerprint file for the TOX21SL chemical list. Table S6: Chemotype enrichment workflow results generated from binarized activity hit calls for ToxCast and Tox21 assay end points (aeids) obtained from EPA’s public ToxCast database, invitroDBv2. Table S7: Tox21 binarized assay hit call matrix for stereo and salt pairs, extracted from EPA’s public ToxCast database, invitroDBv3. This dataset is associated with the following publication: Richard, A., R. Huang, S. Waidyanatha, P. Shinn, B.J. Collins, I. Thillainadarajah, C. Grulke, A. Williams, R. Lougee, R. Judson, K. Houck, M.A. Shobair, C. Yang, J.F. Rathman, A. Yasgar, S.C. Fitzpatrick, A. Simeonov, R. Thomas, K.M. Crofton, R.S. Paules, J.R. Bucher, C.P. Austin, R.J. Kavlock, and R.R. Tice. The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, USA, 34(2): 189-216, (2021).

GENE-TOX provided genetic toxicology (mutagenicity) test data from expert peer review of open scientific literature for more than 3,000 chemicals from the United States Environmental Protection Agency (EPA) covering the years 1991 - 1998. GENE-TOX is no longer updated.

The U.S. Tox21 Federal collaboration, which currently quantifies the biological effects of nearly 10,000 chemicals via quantitative high-throughput screening(qHTS) in in vitro model systems, is now making an effort to incorporate gene expression profiling into the existing battery of assays. Whole transcriptome analyses performed on large numbers of samples using microarrays or RNA-Seq is currently cost-prohibitive. Accordingly, the Tox21 Program is pursuing a high-throughput transcriptomics (HTT) method that focuses on the targeted detection of gene expression for a carefully selected subset of the transcriptome that potentially can reduce the cost by a factor of 10-fold, allowing for the analysis of larger numbers of samples. To identify the optimal transcriptome subset, genes were sought that are (1) representative of the highly diverse biological space, (2) capable of serving as a proxy for expression changes in unmeasured genes, and (3) sufficient to provide coverage of well described biological pathways. A hybrid method for gene selection is presented herein that combines data-driven and knowledge-driven concepts into one cohesive method. This dataset is associated with the following publication: Mav, D., R.R. Shah, B.E. Howard, S.S. Auerbach, P.R. Bushel, J.B. Collins, D.L. Gerhold, R. Judson, A.L. Karmaus, E.A. Maull, D.L. Mendrick, B.A. Merrick, N.S. Sipes, D. Svoboda, and R.S. Paules. A hybrid gene selection approach to create the S1500+ targeted gene sets for use in high-throughput transcriptomics. PLoS ONE. Public Library of Science, San Francisco, CA, USA, 13(2): 1-17, (2018).

Dataset for S. Sakamuru, et al., 'Profiling the Tox21 Compound Library for Their Inhibitory Effects on Cytochrome P450 Enzymes' published in Int'l Journal of Molecular Sciences, DOI https://doi.org/10.3390/ijms26114976 The screening data are available at https://tripod.nih.gov/pubdata/ and in PubChem at https://pubchem.ncbi.nlm.nih.gov/ (PubChem Assay IDs for CYP assays are 1671199, 1671198, 1671197, 1671196, and 1671201 and for Luciferase assay is 1224835).

Supplementary materials for "Olker JH, Korte JJ, Haselman JT, Hornung MW, Degitz SJ. Cross-species comparison of chemical inhibition of human and Xenopus iodotyrosine deiodinase. Aquat Toxicol. 2022 Aug;249:106227. doi: 10.1016/j.aquatox.2022.106227. Epub 2022 Jun 15. PMID: 35767922; PMCID: PMC9887787." The excel spreadsheet contains the resultant data from an assay for chemical inhibition of amphibian Iodotyrosine Deiodinase (IYD) enzyme activity. 154 chemicals from the EPA’s ToxCast chemical library were tested in concentration-response and these amphibian IYD assay results were compared to those from the human IYD inhibition assay reported in Olker et al. 2021 (doi:10.1016/j.tiv.2020.105073). The same set of 154 chemicals were tested in both assays and compared here. This data set the median, minimum, and maximum inhibition produced at each concentration for each tested chemical. A model inhibitor (3-Nitro-L-Tyrosine) was included on each plate as a positive control, with concentration response data for those curves also included in the data set. This dataset is associated with the following publication: Olker, J., J. Korte, J. Haselman, M. Hornung, and S. Degitz. Xenopus laevis and Human iodotyrosine deiodinase enzyme cross-species sensitivity to inhibition by ToxCast chemicals.. AQUATIC TOXICOLOGY. Elsevier Science Ltd, New York, NY, USA, 249: N/A, (2022).

This manuscript describes development of a novel tool called Tox21BodyMap. This tool is designed to map biological assay data onto organs of the human body, facilitating predictions between chemical exposure and apical effects. Tox21BodyMap maps chemical effects to biological target tissues uses tissue-specific gene expression and high throughput screening data. High throughput screening sources includes ToxCast and Tox21. Tox21BodyMap is a freely available, online tool. This dataset is associated with the following publication: Borrel, A., S. Auerbach, K. Houck, and N. Kleinstreuer. Tox21BodyMap: A webtool to map chemical effects on the human body. NUCLEIC ACIDS RESEARCH. Oxford University Press, Cary, NC, USA, 48(W1): W472-W476, (2020).