12 datasets found
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Federal
Functional Use Database (FUse) recent views
U.S. Environmental Protection Agency —
There are five different files for this dataset: 1. A dataset listing the reported functional uses of chemicals (FUse) 2. All 729 ToxPrint descriptors obtained from... -
Federal
A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants recent views
U.S. Environmental Protection Agency —
The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid... -
Federal
Toxicity Assessment for EPA's Hydraulic Fracturing Study recent views
U.S. Environmental Protection Agency —
This dataset contains data used to develop multiple manuscripts on the toxicity of chemicals associated with the hydraulic fracturing industry. These manuscripts were... -
Federal
Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives recent views
U.S. Environmental Protection Agency —
This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. This dataset is... -
Federal
Quantitative Structure-Use Relationship Model thresholds for Model Validation, Domain of Applicability, and Candidate Alternative Selection recent views
U.S. Environmental Protection Agency —
This file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural... -
Federal
Comparison of in silico, in vitro, and in vivo toxicity benchmarks suggests a role for ToxCast data in ecological hazard assessment recent views
U.S. Environmental Protection Agency —
Supplemental data for "Schaupp CM, Maloney EM, Mattingly K, Olker JH, Villeneuve DL. Comparison of in silico, in vitro, and in vivo toxicity benchmarks suggests a... -
Federal
Integrating data gap filling techniques: A case study predicting TEFs for neurotoxicity TEQs to facilitate the hazard assessment of polychlorinated biphenyls recent views
U.S. Environmental Protection Agency —
The experimental data were taken from Simon et al., who compiled potency data for effects related to neurotoxicity from four experimental datasets, Stenberg et al.... -
Federal
Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set recent views
U.S. Environmental Protection Agency —
Figures, Tables, and QRMF for "Charles N. Lowe, Nathaniel Charest, Christian Ramsland, Daniel T. Chang, Todd M. Martin, and Antony J. Williams Chemical Research in... -
Federal
Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs recent views
U.S. Environmental Protection Agency —
The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this... -
Federal
Quantitative Structure-Use Relationship (QSUR) Model Descriptors recent views
U.S. Environmental Protection Agency —
This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the... -
Federal
In vitro and in vivo estrogen receptor data sets recent views
U.S. Environmental Protection Agency —
In vitro and in vivo data for the estrogen receptor. The in vivo data is for binding, agonism, and antagonism. The in vivo data is from mouse uterotropic assay data.... -
Federal
The Tox21 10K Compound Library: Part 1 - Collaborative chemistry advancing toxicology recent views
U.S. Environmental Protection Agency —
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)....
12 datasets found