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

Abstract

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 (Centropomus parallelus, Cynoscion virescens, Nebris microps) and shrimp (Litopenaeus schmitti, Xiphopenaeus kroyeri) 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.