The purpose of this study was to compare two in vitro systems, cryopreserved trout hepatocytes and trout liver S9 fractions, used to predict in vivo levels of biotransformation in fish. This information is needed to refine modeled estimates of bioaccumulation for hydrophobic organic chemicals that undergo biotransformation. In this effort we used trout hepatocytes to measure in vitro biotransformation of 6 polycyclic aromatic hydrocarbons (PAHs). The results were compared to metabolism rates reported previously for trout liver S9 fractions. Results obtained using both in vitro systems were then used to predict measured levels of hepatic clearance for the same test chemicals exhibited by isolated perfused livers. The results of this study suggest that both in vitro systems are well suited for performing in vitro-in vivo metabolism extrapolations with fish as a means for improving modeled bioaccumulation predictions. This dataset is associated with the following publication: Fay, K., P. Fitzsimmons, A. Hoffman, and J. Nichols. Comparison of trout hepatocytes and liver S9 fractions as in vitro models for predicting hepatic clearance in fish. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. Society of Environmental Toxicology and Chemistry, FL, USA, 36(2): 463-471, (2017).

The purpose of this study was to compare two in vitro systems, cryopreserved trout hepatocytes and trout liver S9 fractions, used to predict in vivo levels of biotransformation in fish. This information is needed to refine modeled estimates of bioaccumulation for hydrophobic organic chemicals that undergo biotransformation. In this effort we used trout hepatocytes to measure in vitro biotransformation of 6 polycyclic aromatic hydrocarbons (PAHs). The results were compared to metabolism rates reported previously for trout liver S9 fractions. Results obtained using both in vitro systems were then used to predict measured levels of hepatic clearance for the same test chemicals exhibited by isolated perfused livers. The results of this study suggest that both in vitro systems are well suited for performing in vitro-in vivo metabolism extrapolations with fish as a means for improving modeled bioaccumulation predictions. This dataset is associated with the following publication: Fay, K., P. Fitzsimmons, A. Hoffman, and J. Nichols. Comparison of trout hepatocytes and liver S9 fractions as in vitro models for predicting hepatic clearance in fish. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. Society of Environmental Toxicology and Chemistry, FL, USA, 36(2): 463-471, (2017).

The dataset, which is presented as an Excel spreadsheet, contains all data which is presented as figures in Nichols et al., Measurement of kinetic parameters for biotransformation of polycyclic aromatic hydrocarbons by trout liver S9 fractions: Implications for bioaccumulation assessment, accepted for publication in Applied In Vitro Toxicology 04/2017. Additional information if provided regarding reaction conditions used to characterize liver S9 fractions and perform PAH depletions studies. This dataset is associated with the following publication: Nichols, J., M. Ladd, and P. Fitzsimmons. Measurement of kinetic parameters for biotransformation of polycyclic aromatic hydrocarbons by trout liver S9 fractions: Implications for bioaccumulation assessment. Applied In Vitro Toxicology. Mary Ann Liebert, Inc., Larchmont, NY, USA, 4(4): 365-378, (2018).

The dataset, which is presented as an Excel spreadsheet, contains all data which is presented as figures in Nichols et al., Measurement of kinetic parameters for biotransformation of polycyclic aromatic hydrocarbons by trout liver S9 fractions: Implications for bioaccumulation assessment, accepted for publication in Applied In Vitro Toxicology 04/2017. Additional information if provided regarding reaction conditions used to characterize liver S9 fractions and perform PAH depletions studies. This dataset is associated with the following publication: Nichols, J., M. Ladd, and P. Fitzsimmons. Measurement of kinetic parameters for biotransformation of polycyclic aromatic hydrocarbons by trout liver S9 fractions: Implications for bioaccumulation assessment. Applied In Vitro Toxicology. Mary Ann Liebert, Inc., Larchmont, NY, USA, 4(4): 365-378, (2018).

This dataset, presented as an Excel spreadsheet, contains all data presented as figures and tables in an article by Nichols et al, entitled "In vitro-in vivo extrapolation of hepatic biotransformation data for fish. III. An in-depth case study with pyrene" and published in Environmental Toxicology and Chemistry, 2023. The dataset describes results from a paired set of experiments designed to evaluate the accuracy of in vitro to in vivo metabolism extrapolation procedures for fish. Results showed that measured rates of in vitro intrinsic clearance, when extrapolated to the whole liver, underestimated apparent rates of in vivo activity by about a factor of 4 (assuming the liver is the only site of biotransformation). These findings may have important implications for the use of IVIVE methods in bioaccumulation assessments for fish. This dataset is associated with the following publication: Nichols, J., P. Fitzsimmons, A. Hoffman, and K. Wong. In vitro-in vivo extrapolation of hepatic biotransformation data for fish. III. An in-depth case study with pyrene. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. Society of Environmental Toxicology and Chemistry, Pensacola, FL, USA, 42(7): 1501-1515, (2023).

This publication provides an optimized UGT assay for trout liver S9 fractions which can be used to perform in vitro-in vivo extrapolations of measured UGT activity. This dataset is associated with the following publication: Ladd, M., P. Fitzsimmons , and J. Nichols. Optimization of a UDP-glucuronosyltransferase assay for trout liver S9 fractions: Activity enhancement by alamethicin, a pore-forming peptide. XENOBIOTICA. Taylor & Francis, Inc., Philadelphia, PA, USA, 46(12): 1066-1075, (2016).

This publication provides an optimized UGT assay for trout liver S9 fractions which can be used to perform in vitro-in vivo extrapolations of measured UGT activity. This dataset is associated with the following publication: Ladd, M., P. Fitzsimmons , and J. Nichols. Optimization of a UDP-glucuronosyltransferase assay for trout liver S9 fractions: Activity enhancement by alamethicin, a pore-forming peptide. XENOBIOTICA. Taylor & Francis, Inc., Philadelphia, PA, USA, 46(12): 1066-1075, (2016).

This ScienceHub dataset provides characterization data for a pooled sample of trout liver S9 fractions that was used to study the in vitro intrinsic clearance of selected cationic surfactants. These data describe the activity of the pooled sample toward prototypical substrates for cytochrome P450 (CYP) 1A, glutathione-S-transferase, and UDP-glucuronosyltranserase. Also provided are the protein content and total CYP content of the sample and well as information pertaining to the size and gender of fish from which the original sample was obtained. This dataset is associated with the following publication: Droge, S., J. Armitage, J. Arnot, P. Fitzsimmons, and J. Nichols. Biotransformation Potential of Cationic Surfactants in Fish Assessed with Rainbow Trout Liver S9 Fractions. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY. Society of Environmental Toxicology and Chemistry, Pensacola, FL, USA, 40(11): 3123-3136, (2021).

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).