Acute oral toxicity (LD50) of PFAS in mice rats datastes (ChemPharos datasets)

ChemPharos dataset description · Mouse dataset A curated and enriched dataset for PFAS acute oral toxicity in mice (NEMESIS project) . The dataset was compiled from two previous studies by Chen et al. (2024) (https://doi.org/10.1016/j.jhazmat.2024.136071) and da Silva and de Melo (2024) (https://doi.org/10.1080/1062936X.2024.2417250). The curated oral toxicity dataset comprises 133 PFAS molecules and 777 molecular descriptors extracted from their 2D structure using the EnalosMold2 KNIME node. Useful metadata include CAS Numbers, SMILES representations, IUPAC names, MW values etc. Modelling subset information is additionally provided to support model reproducibility and transparency. Compounds are classified as “High” or “Low” toxicity based on their LD50 (mg/kg) values and the toxicity category thresholds proposed by US EPA. chemPharos link: https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds16 · Rat dataset A curated and enriched dataset for PFAS acute oral toxicity in mice (INSIGHT project) . The dataset was compiled from three previous studies by Chen et al. (2024) (https://doi.org/10.1016/j.jhazmat.2024.136071), da Silva and de Melo (2024) (https://doi.org/10.1080/1062936X.2024.2417250), and Lu et al. (2024) (https://doi.org/10.1007/s00204-024-03739-w). The curated oral toxicity dataset comprises 307 PFAS molecules and 777 molecular descriptors extracted from their 2D structure using the EnalosMold2 KNIME node. Useful metadata include CAS Numbers, SMILES representations, IUPAC names, MW values etc. Modelling subset information is additionally provided to support model reproducibility and transparency. Compounds are classified as “High” or “Low” toxicity based on their LD50 (mg/kg) values and the toxicity category thresholds proposed by US EPA. chemPharos link: https://db.chempharos.eu/datasets/Datasets.zul?datasetID=ds17