In Silico Dataset of Environmental Fate and Ecotoxicity Parameters for 17 Pharmaceuticals

This dataset presents a comprehensive screening-level assessment of 17 pharmaceuticals frequently detected in coastal and estuarine environments of Brazil. Physicochemical properties and predicted environmental fate parameters were obtained using EPI Suite™ (v4.11), OPERA (v2.8), and VEGA QSAR models, while ecotoxicological endpoints were compiled from regulatory databases and predictive algorithms. The dataset integrates persistence (half-lives, biodegradability), bioaccumulation (BCF/BAF), mobility (logKoc), and aquatic toxicity (acute and chronic values for algae, daphnids, and fish), supporting PBT (Persistence–Bioaccumulation–Toxicity) and PMT (Persistence–Mobility–Toxicity) screening according to European REACH criteria.

The package includes:

10 figures (PNG format): visualising STP removal efficiencies, persistence, bioaccumulation, mobility, aquatic toxicity profiles, PBT/PMT traffic-light classification, and priority rankings.

1 supplementary table (Excel format): containing raw model outputs, classification thresholds, and consolidated screening results for all 17 pharmaceuticals.

Figure captions (DOCX format): providing detailed descriptions and methodological notes for each figure.

All files are openly available and may be reused for comparative assessments, methodological replication, or policy-relevant prioritisation of emerging pollutants in aquatic ecosystems.