Dataset kopplat till projektet ”Artöverskridande bioanalytisk utvärdering av verkningsmekanismerna för oxidativ stress och xenobiotisk metabolism i miljövattenprover – en mångfacetterad strategi för testning och modellering” Dataset connected to the project "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" 2025-199-1 SLU.hbio.2026.IÄ-5 https://doi.org/10.5878/zwnq-qb88 Swedish National Data Service Svensk nationell datatjänst Landing page Dataset kopplat till projektet ”Artöverskridande bioanalytisk utvärdering av verkningsmekanismerna för oxidativ stress och xenobiotisk metabolism i miljövattenprover – en mångfacetterad strategi för testning och modellering” Dataset connected to the project "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" 2025-199-1 SLU.hbio.2026.IÄ-5 https://doi.org/10.5878/zwnq-qb88 Lungu-Mitea, Sebastian Lungu-Mitea, Sebastian Mandava, Geeta Mandava, Geeta Horáčková, Jana Horáčková, Jana Golovko, Oksana Golovko, Oksana Toušová, Zuzana Toušová, Zuzana Frieberg, Kim Frieberg, Kim Örn, Stefan Örn, Stefan Bednář, David Bednář, David Ahrens, Lutz Ahrens, Lutz Hilscherová, Klára Hilscherová, Klára Lundqvist, Johan Lundqvist, Johan GFS2020-0056 GFS2020-0056 NV-03301-18 NV-03301-18 LM2023069 CETOCOEN (857560) Grant Agency of the Czech Republic (25-18233M) 90254 LM2023055 Swedish National Data Service Svensk nationell datatjänst Landing page bioanalytics bioanalytik 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. 2018-06-01 2019-12-31 2019-01-01 2022-12-31 2022-01-01 2023-12-31 Sweden Sverige AnimalAnimal DjurDjur CellsCells CellerCeller Media unitMedia unit MediaenhetMediaenhet cells, zebrafish embryos, in silico generated receptor-ligand models Numeric Text Still image Other Cross-section ad-hoc follow-upCross-section ad-hoc follow-up Tvärsnitt ad hoc uppföljningTvärsnitt ad hoc uppföljning Recipient samples were collected as grab samples. Influent and effluent samples as 1-7 day composites. Zebrafish wild-type strains were kept in a state-of-the-art aquatic facility. Embryo tests were conducted in accordance with international guidelines and published literature. Reporter lines were cultured in a state-of-the-art cell culture laboratory. Mode-of-action-specific reporter assays were conducted in accordance with international guidelines and published literature. The molecular docking dataset was entirely generated in silico. All generated and utilised PDBQT and FASTA-type files are given in the supplementary information (SI10). The following data sources were utilised: PubChem (https://pubchem.ncbi.nlm.nih.gov); UniProt (https://www.uniprot.org); RCSB Protein Data Bank (https://www.rcsb.org); National Center for Biotechnology Information (NCBI) (https://www.ncbi.nlm.nih.gov/). All acquired crystal and cryo-EM partial structures are mentioned in DIB_B, section 4, and the SM.Recipient samples were collected as grab samples. Influent and effluent samples as 1-7 day composites. Zebrafish wild-type strains were kept in a state-of-the-art aquatic facility. Embryo tests were conducted in accordance with international guidelines and published literature. Reporter lines were cultured in a state-of-the-art cell culture laboratory. Mode-of-action-specific reporter assays were conducted in accordance with international guidelines and published literature. The molecular docking dataset was entirely generated in silico. All generated and utilised PDBQT and FASTA-type files are given in the supplementary information (SI10). The following data sources were utilised: PubChem (https://pubchem.ncbi.nlm.nih.gov); UniProt (https://www.uniprot.org); RCSB Protein Data Bank (https://www.rcsb.org); National Center for Biotechnology Information (NCBI) (https://www.ncbi.nlm.nih.gov/). All acquired crystal and cryo-EM partial structures are mentioned in DIB_B, section 4, and the SM. Samples from wastewater treatment plants (WWTPs; influent and effluent) and their recipients (upstream and downstream) were collected using solid-phase extraction (SPE-DEX, Horizon Technology).Samples from wastewater treatment plants (WWTPs; influent and effluent) and their recipients (upstream and downstream) were collected using solid-phase extraction (SPE-DEX, Horizon Technology). Field observationField observation FältobservationFältobservation All samples were bioanalytically assessed using a modified zebrafish embryo test, which scored lethal and sublethal endpoints via stereo microscopy (Leica EZ4D) and time-lapse camera recording (Canon EOS 500D). Influent and effluent samples were also analysed using reporter gene assays across three species (zebrafish, human, and mouse) and two modes of action: oxidative stress and xenobiotic metabolism. Cellular viability was assessed via the MTS assay. All endpoints were recorded on a plate reader (Spark, Tecan).All samples were bioanalytically assessed using a modified zebrafish embryo test, which scored lethal and sublethal endpoints via stereo microscopy (Leica EZ4D) and time-lapse camera recording (Canon EOS 500D). Influent and effluent samples were also analysed using reporter gene assays across three species (zebrafish, human, and mouse) and two modes of action: oxidative stress and xenobiotic metabolism. Cellular viability was assessed via the MTS assay. All endpoints were recorded on a plate reader (Spark, Tecan). Biological testsBiological tests Biologiska provtagningarBiologiska provtagningar Ligand 3D structures were downloaded from PubChem and optimised in Avogadro 1.2.0 and RESP ESP charge Derive (R.E.D.) Server Development 2.0. PDBQT working files were generated via MGLTools. Complete AlphaFold-predicted protein structures were acquired via UniProt. Tertiary structures of the PAS-B domain were predicted with AlphaFold2 using ColabFold. Partial crystal and cryo-EM structures were obtained from RCSB-PDB. AutoDock Vina was utilised for molecular docking. The docking predictions were analysed in PyMOL. For sequence alignment, FASTA files were retrieved from NCBI. Alignment was performed in Unipro Ugene using the ClustalW algorithm.Ligand 3D structures were downloaded from PubChem and optimised in Avogadro 1.2.0 and RESP ESP charge Derive (R.E.D.) Server Development 2.0. PDBQT working files were generated via MGLTools. Complete AlphaFold-predicted protein structures were acquired via UniProt. Tertiary structures of the PAS-B domain were predicted with AlphaFold2 using ColabFold. Partial crystal and cryo-EM structures were obtained from RCSB-PDB. AutoDock Vina was utilised for molecular docking. The docking predictions were analysed in PyMOL. For sequence alignment, FASTA files were retrieved from NCBI. Alignment was performed in Unipro Ugene using the ClustalW algorithm. SimulationSimulation SimuleringSimulering Access to data through SND. Data are freely accessible. Åtkomst till data via SND. Data är fritt tillgängliga. openAccess