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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... -
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... -
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...