Curated Dataset of Chronic Fish NOEC Values for Ecotoxicological Assessment, Modeling, and Regulatory Use

BackgroundThe dataset compiles chronic fish no-observed-effect concentration (NOEC) data from the EnviroTox [1] database and the literature-based dataset of Kienzler et al. [2]. The curation focused on fish chronic toxicity, NOEC values, and exposure durations of 21 days or longer. Chemicals were harmonised by CAS number and SMILES, converted to mol/L, and reduced to a lowest-value (LV) representation per chemical where multiple records existed. This was compiled as part of a Master’s thesis on in‑silico modelling of aquatic toxicity. Dataset InformationThe version distributed here contains 510 compounds after additional post-thesis refinement. Substances that were binary mixtures or otherwise unsuitable for descriptor calculation were removed. Individual test records were assessed using different curation criteria in the two source papers, which should be considered when interpreting the combined dataset. Curation summary Fish chronic toxicity. NOEC endpoint. Exposure duration >= 21 days. Lowest available value retained per chemical when duplicates existed. Inorganic compounds, metal complexes, multi-component mixtures, non-ionic surfactants, Unknown or Variable. Composition, Complex Reaction Products, or Biological Materials (UVCBs), and other unsuitable entries were excluded. Binary mixtures and further problematic compounds were removed in the final 510-compound version. File contents The dataset files contain the following fields: cas: CAS Registry Number. chemical_name: Chemical name as obtained from the original data sources. lv_value: NOEC value selected using the lowest-value (LV) approach, reported in mol/L. SMILES: Canonical and standardised SMILES generated based on CAS number using MoleculeResolver [3], when needed. dataset_source: Primary dataset from which the toxicity data were obtained, either Kienzler et al. or EnviroTox. lv_source: Source of the selected LV toxicity value, when available. Important notes The master’s thesis is available upon request for users who need more background on the dataset curation. This dataset was curated for modelling purposes and reflects the refined version rather than the exact thesis snapshot. Funding This dataset benefited from scientific discussions and supervision within the Mistra SafeChem programme (The Swedish Foundation for Strategic Environmental Research, grant no. 2018/11), including input on the selection of the chronic aquatic toxicity endpoint. Contact Information AnirudhEmail: [e-mail]