Dataset kopplat till projektet ”Artöverskridande bioanalytisk utvärdering av verkningsmekanismerna för oxidativ stress och xenobiotisk metabolism i miljövattenprover – en mångfacetterad strategi för testning och modellering”

Please refer to the README file for additional information. The dataset comprises raw data, metadata, additional analyses, and a supplementary manuscript that links to three publications: the main article and two Data in Brief co-submissions. Main article: Cross-species bioanalytical assessment of the oxidative stress and xenobiotic metabolism modes of action for environmental water samples – a multi-layered approach to testing and modelling Data in Brief: A dataset on the multi-species and multi-endpoint bioanalytical assessment of environmental samples derived from Swedish wastewater treatment plants Data in Brief: Human and zebrafish cross-species comparison on ligand affinity towards the aryl hydrocarbon receptor and Keap1 oxidative stress sensor: a molecular docking dataset Subject: Earth and Environmental Sciences; Interdisciplinary: Environmental Chemistry; Health, Toxicology, and Mutagenesis; Water Science and Technology; Computational Biology Specific subject area: Environmental Toxicology, Bioanalytical assessment of environmental samples, Molecular docking Type of data: Table, Chart, Figure, Image, Graph, Molecular docking illustrations, Gene and Protein sequence files, Text Data format: Raw – within supplementary files; Analysed – within the articles and supplementary files; Illustrative – within the articles and supplementary files Data source location: Swedish University of Agricultural Sciences (SLU), Uppsala, Uppland, Sweden. Background & Aim: New approach methods (NAMs), particularly effect-based in vitro assays such as embryo tests and cellular reporter systems, are approaching regulatory acceptance for high-throughput environmental monitoring, yet are predominantly derived from mammalian or bacterial models, limiting their representativeness for aquatic protection goals. This study evaluates the suitability of mammalian reporter assays as surrogates for aquatic vertebrates in effect-based assessments of environmental water samples through integrated biological, chemical, and computational analyses. Data collection & description: environmental water samples were collected and analysed using a modified zebrafish embryo test, multispecies reporter gene assays targeting oxidative stress and xenobiotic metabolism, and cellular viability assays. Molecular docking and sequence alignment were conducted in silico using publicly available ligand, protein, and sequence databases, with structures processed and analysed using standard computational tools. Location: Water sampling was conducted at three southern and western Swedish WWTPs (precise location disclosed due to confidentiality) and their respective catchments. All WWTPs are located in close proximity to waterbodies of primary anthropogenic and ecological concern. Chemical analyses and bioanalytics were conducted at SLU, Uppsala, Sweden. Molecular docking modelling and in silico-mediated effect-directed analysis were conducted at RECETOX, Masaryk University, Brno, Czech Republic. Time period: Chemical analyses: 2018-2019. Bioanalytics: 2019-2022. Computational analyses: 2022-2024 Data organisation: please refer to the README file for a tabular summary.