-
Systematically evaluating read-across prediction and performance using a loca...
Read-across is a popular data gap filling technique within category and analogue approaches for regulatory purposes. Acceptance of read-across remains an ongoing challenge with... -
Predict_Organ_Toxicity_ChemResTox_Data
We use a supervised machine learning strategy to systematically investigate the relative importance of study type, machine learning algorithm, and type of descriptor on... -
Integrating publicly available information to screen candidates for chemical ...
Integrating publicly available information to screen candidates for chemical prioritization under the Reauthorized Toxic Substances Control Act: A proof of concept case study... -
Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 C...
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 associated with... -
Metadata Files for Structure-based QSAR models to predict repeat dose toxicit...
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 of this zip... -
Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throug...
The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists of 1486... -
In vitro and in vivo estrogen receptor data sets
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. The... -
pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Appl...
Limited data is available for physicochemical properties and environmental fate parameters of PFAS chemicals, which are widely distributed in the environment and highly... -
Toxicity Assessment for EPA's Hydraulic Fracturing Study
This dataset contains data used to develop multiple manuscripts on the toxicity of chemicals associated with the hydraulic fracturing industry. These manuscripts were developed... -
Integrating data gap filling techniques: A case study predicting TEFs for neu...
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. [18] and... -
Quantitative Structure-Use Relationship Model thresholds for Model Validation...
This file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural similarity, and... -
Comparison of in silico, in vitro, and in vivo toxicity benchmarks suggests a...
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 role for... -
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Data from a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) demonstrating using predictive computational models on high-... -
Compilations of measured and calculated physicochemical property values for P...
The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the...