QSAR Fish Toxicity: 908 Chemicals with 6 Molecular Descriptors

908 chemical compounds with quantitative structure-activity relationship (QSAR) data for predicting acute aquatic toxicity. The dataset contains 6 molecular descriptors and a quantitative experimental response (LC50) for the fathead minnow (Pimephales promelas). It was developed by the Milano Chemometrics and QSAR Research Group and obtained from the UCI repository.

Use Cases

• Predict acute aquatic toxicity (LC50) based on molecular descriptors like MLOGP and CIC0.
• Build regression models for chemical safety screening using features such as GATS1i and SM1_Dz(Z).
• Analyze the relationship between atom-type counts (NdssC, NdsCH) and toxicity endpoints.
• Benchmark similarity-based QSAR modeling approaches for environmental chemistry.

Strengths

• Dataset contains 908 chemical compounds, providing a substantial sample size for model development.
• Includes 6 specific molecular descriptors (e.g., MLOGP, CIC0) and a quantitative experimental response (LC50 [-LOG(mol/L)]).
• Has a clear citation to a peer-reviewed research paper (SAR and QSAR in Environmental Research, 2015).

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

University degli Studi Milano - Bicocca, Milano Chemometrics and QSAR Research Group, via UCI repository.

Collection Method

Data was used to develop quantitative regression QSAR models for predicting acute aquatic toxicity.