Dataset on null LC–MS/MS findings for 17 pharmaceuticals in Brazilian seafood with in-silico PBT/PMT indicators for monitoring design

Null results are rarely reported yet are essential to establish realistic baselines for marine-seafood contamination. This dataset documents the first attempt to detect 17 widely used pharmaceuticals in edible tissues (muscle and liver) of commercially important Brazilian coastal fish (<i>Centropomus parallelus, Cynoscion virescens, Nebris microps</i>) and shrimp (<i>Litopenaeus schmitti, Xiphopenaeus kroyeri</i>) collected near Perequê Island (Guarujá, São Paulo, Brazil). All analytes were below method detection limits (<LOD) by Liquid Chromatography coupled with Tandem Mass Spectrometry (LC-MS/MS), yielding a regionally relevant null-finding baseline for these targets at the time and place of sampling. To add interpretative value and support reuse, we provide a complementary in-silico screening for Persistence (P), Bioaccumulation (B), Toxicity (T), and Mobility (M) properties (PBT/PMT framework). The Excel workbook assembles identifiers; fate properties (organic carbon-water partition coefficient: logKoc/Koc, bioconcentration factor: BCF/logBCF, environmental half-life, ready biodegradability); aquatic toxicity (acute median effective/lethal concentrations: EC50/LC50; chronic value: ChV across algae, crustaceans, and fish); and Sewage Treatment Plant (STP) removal (total, sludge adsorption, biodegradation), together with traffic-light flags and priority scores/ranks. Predictions were generated using fixed-version tools, namely OPEn structure-activity Relationship App (OPERA v2.8), Estimation Programs Interface Suite (EPI Suite v4.11; including KOCWIN v2.00, BCFBAF v3.01, BIOWIN v4.10, and wastewater treatment plant outputs), Ecological Structure-Activity Relationships (ECOSAR v2.0), and SimpleTreat 4.0, all of which are traceable via evidence fields and conditional formatting. The dataset enables (i) transparent publication of non-detects, (ii) prioritization of substances that may still warrant focused monitoring due to PBT/PMT attributes despite current non-detection, and (iii) benchmarking against future measurements or higher-tier assessments in urban-coastal waters.