Dataset consists of 2 main files as follows: 1. All main and Supplemental MS final figures used for manuscript preparation for better viewing (pdf file). Figures are copies of raw or analyzed data directly from the mass spectrometers experimental files generated during research. Explanation of figures is provided in manuscript's text 2. Xcel file (Mass calculator CPK metabolites original), containing a significant amount of MS raw data obtained during the research for parent chemicals and metabolites. Emphasis was provided to the analyses of CPK metabolites. The file contains an Index page stating the content of each sheet. Because CPK metabolites were labelled differently as the research progressed, a Legend with the different labeling of each metabolite is presented on each sheet. This dataset is associated with the following publication: Kolanczyk, R., J. Serrano, M. Tapper, and P. Schmieder. A comparison of fish pesticide metabolic pathways with those of the rat and goat. REGULATORY TOXICOLOGY AND PHARMACOLOGY. Elsevier Science Ltd, New York, NY, USA, 94: 124-143, (2018).

Files contain summary reports of chemical and Mass Spectrometry raw and analyzed data used as basis for plot generation and text discussions in the Cyclic phenone metabolism manuscript. File dataset includes a Definition Xcel file listing the supporting files in set. Specifically, the dataset includes individual chemical slice exposure Xcel data summaries for the model cyclic phenones DPK, CBP and CPK as well as well as hepatocyte cytosol exposure data to the same chemicals. Each file contains data organized in labelled tabs that includes General Experimental information, Quantitative and qualitative methods used to process/analyze the raw data for parent and chemical metabolites, chemical mass balances and conclusions. Power point files with the summarized data were presented in the manuscript's Supplemental data. This dataset is associated with the following publication: Serrano, J., M. Tapper, R. Kolanczyk, B. Sheedy, T. Lahren, D. Hammermeister, J. Denny, M. Hornung, A. Kubatova, P. Kosian, J. Voelker, and P. Schmieder. Metabolism of cyclic phenones in rainbow trout in vitro assays. XENOBIOTICA. Taylor & Francis, Inc., Philadelphia, PA, USA, 50(2): 115-131, (2019).

Understanding biotransformation pathways in aquatic species is an integral part of ecological risk assessment with respect to the potential bioactivation of chemicals to more toxic metabolites. The long-range goal is to gain sufficient understanding of fish metabolic transformation reactions to be able to accurately predict fish xenobiotic metabolism. While some metabolism data exist, there are few fish in vivo exposure studies where metabolites have been identified and the metabolic pathways proposed. Previous biotransformation work has focused on in vitro studies which have the advantage of high throughput but may have limited metabolic capabilities, and in vivo studies which have full metabolic capacity but are low throughput. An aquatic model system with full metabolic capacity in which a large number of chemicals could be tested would be a valuable tool. The current study evaluated the ex vivo rainbow trout liver slice model, which has the advantages of high throughput as found in vitro models and non-dedifferentiated cells and cell to cell communication found in in vivo systems. The pesticide diazinon, which has been previously tested both in vitro and in vivo in a number of mammalian and aquatic species including rainbow trout, was used to evaluate the ex vivo slice model as a tool to study biotransformation pathways. While somewhat limited by the analytical chemistry method employed, results of the liver slice model, mainly that hydroxypyrimidine was the major diazinon metabolite, are in line with the results of previous rainbow trout in vivo studies. Therefore, the rainbow trout liver slice model is a useful tool for the study of metabolism in aquatic species. This dataset is associated with the following publication: Tapper, M., J. Serrano, P. Schmieder, D. Hammermeister, and R. Kolanczyk. Metabolism of diazinon in rainbow trout liver slices. Applied In Vitro Toxicology. Mary Ann Liebert, Inc., Larchmont, NY, USA, 4(1): 13-23, (2018).

Data set to support the manuscript "Increased endocrine activity of xenobiotic chemicals as mediated by metabolic activation". Contains analytical measurement of metabolites, binding potential to the estrogen receptor, and gene activation to vitellogenin induction in the rainbow trout assays. Chemicals of interest in this study were phenolphthalein, phenolphthalin, and 4,4’-methylenedianiline. This dataset is associated with the following publication: Kolanczyk, R., J. Denny, B. Sheedy, V. Olson, J. Serrano, and M. Tapper. Increased Endocrine Activity of Xenobiotic Chemicals as Mediated by Metabolic Activation.. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. Society of Environmental Toxicology and Chemistry, Pensacola, FL, USA, 42(12): 2747-2757, (2023).

Liquid-chromatography-mass spectrometry (LC-MS) raw data sets from various instruments delivered in their native instrument format. 31 files in all. 7.5 GB data.

The current study constitutes the first report of the metabolism of imidacloprid and acetamiprid in rainbow trout. Formation of respective metabolites 5-hydroxy-imidacloprid and N-desmethyl-acetamiprid was validated by analytical methods and demonstrated to be conserved across orders of biological organization in both microsomal and liver slice assays. Michaelis-Menten kinetics were determined for the microsomal conversion of imidacloprid to 5-hydroxy-imidacloprid in rainbow trout (Km=79.2 µM; Vmax=0.75 pmole/min/mg) and rat (Km=158.7 µM; Vmax=38.4 pmole/min/mg). Kinetics for the microsomal demethylation of acetamiprid to N-desmethyl-acetamiprid were determined in the rat (Km=70.9 µM; Vmax=4.10 pmoles/min/mg). N-desmethyl-acetamiprid was found in detectable but below quantifiable levels across the range of test concentrations which precluded a calculation of kinetic rate constants in rainbow trout (RBT). Ultimately, the formation of the metabolites 5-hydroxy-imidacloprid and N-desmethyl-acetamiprid was conserved across RBT and rat species. This dataset is associated with the following publication: Kolanczyk, R., M. Tapper, B. Sheedy, and J. Serrano. In vitro metabolism of imidacloprid and acetamiprid in rainbow trout and rat. XENOBIOTICA. Taylor & Francis, Inc., Philadelphia, PA, USA, 50(7): 805-814, (2020).

The dataset contains sequencing read counts of fish prey eDNA metabarcoding (using primers targeting the 16S rRNA mitochondrial gene) that were extracted from fecal and cloacal swab samples collected from common loons (Gavia immer) captured on the Whitefish Chain of Lakes, Crow Wing County, Minnesota during 2015-2106. Sample type (cloacal or fecal); loon identification, age, and sex; capture date and location; and prey detections for each sample are provided.

Dataset for "Kolanczyk, R.C.; Solem, L.E.; Schmieder, P.K.; McKim, J.M., III. A Comparative Study of Phase I and II Hepatic Microsomal Biotransformation of Phenol in Three Species of Salmonidae: Hydroquinone, Catechol, and Phenylglucuronide Formation. Fishes 2024, 9, 284. https://doi.org/10.3390/fishes9070284". This dataset is associated with the following publication: Kolanczyk, R., L. Solem, P. Schmieder, and J. McKim. A Comparative Study of Phase I and II Hepatic Microsomal Biotransformation of Phenol in Three Species of Salmonidae: Hydroquinone, Catechol, and Phenylglucuronide Formation.. Fishes. MDPI, Basel, SWITZERLAND, 9(7): 284, (2024).

Prioritization of environmental contaminants can be aided by detecting glucuronidated biotransformation products in fish using untargeted mass spectrometry-based metabolomics. This dataset is associated with the following publication: Evich, M., J. Mosley, I. Ntai, J. Cavallin, D. Villeneuve, G. Ankley, T. Collette, and D. Ekman. Untargeted MSn-Based Monitoring of Glucuronides in Fish: Screening Complex Mixtures for Contaminants with Biological Relevance.. ACS ES&T Water. American Chemical Society, Washington, DC, USA, 2(12): 2481–2490, (2022).

This data includes metabolite predictions for in vitro inactive chemicals, predictions of those metabolite's estrogen receptor binding activity, in vitro and in silico information regarding parent compound binding activities, linking of metabolite structures and routes to parent compounds, and estimates of binding activity obtained from literature when possible. This dataset is associated with the following publication: Leonard, J., C. Stevens, K. Mansouri, D. Chang, H. Pudukodu, S. Smith, and C. Tan. A Workflow for Identifying Metabolically Active Chemicals to Complement in vitro Toxicity Screening. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 6: 71-83, (2018).