Data archive for leakage-controlled aquatic toxicity prediction

This dataset supports the manuscript "Leakage-Controlled Machine Learning Defines Chemical and Species Extrapolation Limits in Aquatic Toxicity Prediction". It contains the processed aquatic toxicity modeling table, leakage-controlled split assignments, RDKit chemical features, model-performance tables, prediction outputs, error-slice summaries, uncertainty summaries, strong-baseline validation outputs, reference-source holdout outputs, and source-data tables for key manuscript and supplementary figures.