13 datasets found
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Federal
A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants
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
Functional Use Database (FUse)
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
The Tox21 10K Compound Library: Part 1 - Collaborative chemistry advancing toxicology
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).... -
Federal
pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters
U.S. Environmental Protection Agency —
Limited data is available for physicochemical properties and environmental fate parameters of PFAS chemicals, which are widely distributed in the environment and... -
Federal
Quantitative Structure-Use Relationship Model thresholds for Model Validation, Domain of Applicability, and Candidate Alternative Selection
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
Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set
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
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
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
Integrating data gap filling techniques: A case study predicting TEFs for neurotoxicity TEQs to facilitate the hazard assessment of polychlorinated biphenyls
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
Comparison of in silico, in vitro, and in vivo toxicity benchmarks suggests a role for ToxCast data in ecological hazard assessment
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
Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives
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
Toxicity Assessment for EPA's Hydraulic Fracturing Study
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
In vitro and in vivo estrogen receptor data sets
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....
13 datasets found