Bioactivity data for p,p'-DDD and analogues from ToxCast assays conducted in liver cells were sourced from the EPA’s CompTox Chemistry Dashboard. The links also provide access to the ToxCast assay information and annotation data user guide. This dataset is associated with the following publication: Lizarraga, L., J. Dean, J. Kaiser, S. Wesselkamper, J. Lambert, and J. Zhao. A Case Study on the Application of An Expert-driven Read-Across Approach in Support of Quantitative Risk Assessment of p,p’-Dichlorodiphenyldichloroethane. REGULATORY TOXICOLOGY AND PHARMACOLOGY. Elsevier Science Ltd, New York, NY, USA, 103: 301-313, (2019).

Analytical QC for PFAS associated with the following publication: Smeltz MG, et al. Targeted Per- and Polyfluoroalkyl substances (PFAS) assessments for high throughput screening: Analytical and testing considerations to inform a PFAS stock quality evaluation framework. Toxicol Appl Pharmacol. 2023 Jan 15;459:116355. doi: 10.1016/j.taap.2022.116355. Epub 2022 Dec 16. PMID: 36535553; can be matched at the chemical level (using DSSTox identifier) to in vitro data in the CompTox Chemicals Dashboard or by sample identifier (spid) to the release of the ToxCast database, invitrodb

Science Inventory, CCTE products: https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber=&ombCat=Any&dateBeginPublishedPresented=07/01/2017&dateEndPublishedPresented=&dateBeginUpdated=&dateEndUpdated=&DEID=&personName=&personID=&role=Any&journalName=&journalID=&publisherName=&publisherID=&sortBy=pubDate&count=25

Aggregated Computational Toxicology Online Resource (AcTOR) is EPA's online aggregator of all the public sources of chemical toxicity data. ACToR aggregates data from over 1,000 public sources on over 500,000 chemicals and is searchable by chemical name, other identifiers and by chemical structure. It can be used to query a specific chemical and find all publicly available hazard, exposure and risk assessment data. It also provides access to EPA's ToxCast, ToxRefDB, DSSTox, Dashboard and DSSTox data.

This dataset contains pesticide and pharmaceutical results (including maximum and median summaries) collected in the Southeast Region of the United States, 2015-17. Water-quality and bed-sediment results are reported. Samples were analyzed at the National Water Quality Laboratory, Denver, Colorado and the Organic Chemistry Research Laboratory, Sacramento, California. Method and site information is also included. Exposure Activity Ratios were also calculated using ToxCast (https://www.epa.gov/chemical-research/toxcast-dashboard).

Please cite the published paper and original data source.

A classification data set for 19 endpoints of Zebrafish developmental toxicity for QSAR modelling.

The original data was downloaded from https://comptox.epa.gov/dashboard

See also references below.

• 20201230_tx_zf.csv -- Endpoint data
• 20201230_tx_zf_smiles.txt -- SMILES of the structures
• 20201230_tx_zf_descriptors_rdkit.csv -- Descriptors
• 20201230_tx_zf_fp_r3_v5120.csv -- Fingerprints

This is an original dataset generated at the U.S. EPA. Data was analyzed with the ToxCast Pipeline and deposited for release in invitroDB accessible via the U.S. EPA CompTox Chemicals Dashboard. Dataset is a zip file containing two Excel spreadsheets titled AIME-ERTA_384_Tables_All_Submission_v2 and README_AIME-ERTA_384_Manuscript_Sup_Data_v2. This dataset is associated with the following publication: Hopperstad, K., D. DeGroot, T. Zurlinden, C. Brinkman, R. Thomas, and C. Deisenroth. Chemical Screening in an Estrogen Receptor Transactivation Assay with Metabolic Competence. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 187(1): 112-126, (2022).

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).

Dataset for 'Evaluation of a high-throughput H295R homogenous time resolved fluorescence assay for androgen and estrogen steroidogenesis screening', Garnovskaya, et al., Toxicology in Vitro, Vol 92, 105659, Oct 2023, https://doi.org/10.1016/j.tiv.2023.105659. Contains the ToxCast Pipeline datasets and curve fits that can be pulled up from InvitroDB on the CompTox Chemicals Dashboard.

This dataset is associated with the following publication: Garnovskaya, M., M. Feshuk, W. Stewart, K. Friedman, R. Thomas, and C. Deisenroth. Evaluation of a High-throughput H295R Homogenous Time Resolved Fluorescence Assay for Androgen and Estrogen Steroidogenesis Screening. TOXICOLOGY IN VITRO. Elsevier Science Ltd, New York, NY, USA, 92: 105659, (2023).

Anthropogenic activities including industrialization, urbanization, and agriculture have resulted in frequent detection of contaminants of emerging concern (CECs) across Great Lakes tributaries. Thus, there is a need to identify CECs of high and low ecotoxicological concern to help focus risk assessment and regulatory efforts. Here we present a weight-of-evidence framework developed to prioritize organic contaminants detected within the Milwaukee Estuary Area of Concern (AOC) (Milwaukee, WI). Chemical prioritization was carried out using experimental data (in vivo, in vitro, and analytical data) generated in 2017 -2018 Milwaukee AOC caged-fish studies, and chemical-specific data collated from US EPA databases (CompTox Chemicals Dashboard, ECOTOXicology Knowledgebase, ToxCast database) and/or estimated using quantitative structure-activity relationships. Overall prioritization was based on multiple lines of evidence: Detection Characteristics (spatial frequency, temporal frequency, environmental distribution), Environmental Fate (persistence, bioaccumulation, biomagnification), Ecotoxicological Potential (exceedence of water quality, in vivo, and in vitro toxicity benchmarks), and Effect Covariance (covariance with effects in caged fish studies). Results indicated within the Milwaukee Estuary AOC, 19/83 CECs were high priority, 13/83 were low priority, and 19/83 were data limited, requiring further investigation for prioritization efforts. Overall, this study presents an effect-based weight-of-evidence strategy that can be employed for CEC prioritization, and highlights several chemicals of ecotoxicological interest within the Milwaukee Estuary AOC. This dataset is associated with the following publication: Maloney, E., D. Villeneuve, B. Blackwell, K. Vitense, S. Corsi, M. Pronschinske, K. Jensen, and G. Ankley. A framework for prioritizing contaminants in retrospective ecological assessments: Application in the Milwaukee Estuary (Milwaukee, WI). Integrated Environmental Assessment and Management. Allen Press, Inc., Lawrence, KS, USA, 19(5): 1276-96, (2023).

This is an original dataset generated at the U.S. EPA. Data was analyzed with the ToxCast Pipeline and deposited for release in invitroDB accessible via the U.S. EPA CompTox Chemicals Dashboard.