22 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
IATA-Bayesian Network Model for Skin Sensitization Data
U.S. Environmental Protection Agency —
Since the publication of the Adverse Outcome Pathway (AOP) for skin sensitization, there have been many efforts to develop systematic approaches to integrate the... -
Federal
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
U.S. Environmental Protection Agency —
Data from a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) demonstrating using predictive computational... -
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
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
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
Metadata Files for Structure-based QSAR models to predict repeat dose toxicity points of departure
U.S. Environmental Protection Agency —
This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents... -
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
Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment_Prachi
U.S. Environmental Protection Agency —
The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists... -
Federal
Distributed Structure Searchable Toxicity
U.S. Environmental Protection Agency —
The Distributed Structure Searchable Toxicity (DSSTox) online resource provides high quality chemical structures and annotations in association with toxicity data. It... -
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
Evaluation of Existing QSAR Models and Structural Alerts and Development of New Ensemble Models for Genotoxicity Using a Newly Compiled Experimental Dataset
U.S. Environmental Protection Agency —
In this study, a major effort was undertaken to compile a large genotoxicity dataset (54,805 records for 9299 substances) from several public sources (e.g., TOXNET,... -
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
Grulke_EPA’s DSSTox Chemical Structure Database
U.S. Environmental Protection Agency —
The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K... -
Federal
Integrating publicly available information to screen candidates for chemical prioritization under the Reauthorized Toxic Substances Control Act: A proof of concept case study using genotoxicity and carcinogenicity
U.S. Environmental Protection Agency —
Integrating publicly available information to screen candidates for chemical prioritization under the Reauthorized Toxic Substances Control Act: A proof of concept... -
Federal
Systematically evaluating read-across prediction and performance using a local validity approach characterized by chemical structure and bioactivity information
U.S. Environmental Protection Agency —
Read-across is a popular data gap filling technique within category and analogue approaches for regulatory purposes. Acceptance of read-across remains an ongoing... -
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.... -
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
Predict_Organ_Toxicity_ChemResTox_Data
U.S. Environmental Protection Agency —
We use a supervised machine learning strategy to systematically investigate the relative importance of study type, machine learning algorithm, and type of descriptor...
22 datasets found