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Integrative computational approaches to inform relative bioaccumulation potential of per- and polyfluoroalkyl substances (PFAS) across species

Published by U.S. EPA Office of Research and Development (ORD) | U.S. Environmental Protection Agency | Metadata Last Checked: August 02, 2025 | Last Modified: 2020-08-31
Datasets included in the entry are Results from the US Environmental Protection Agency Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool and from the molecular modeling workflow that includes molecular docking and molecular dynamic simulations. All data that are represented in the figures, tables, and supplemental materials associated with this manuscript are included in this dataset entry. This dataset is associated with the following publication: Cheng, W., J. Doering, C. LaLone, and C. Ng. Integrative computational approaches to inform relative bioaccumulation potential of per- and polyfluoroalkyl substances (PFAS) across species. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 180(2): 212-223, (2021).

Resources

43 resources available

  • Data Dictionary Figures.docx

    APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.WORDPROCESSINGML.DOCUMENT
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  • Data Dictionary Tables.docx

    APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.WORDPROCESSINGML.DOCUMENT
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  • Figure S7_dock_fathead_pfba.txt

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  • Figure S7_dock_fathead_pfbs.txt

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  • Figure S7_dock_fathead_pfhpa.txt

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  • Figure S7_dock_fathead_pfhxa.txt

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  • Figure S7_dock_fathead_pfna.txt

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  • Figure S7_dock_fathead_pfoa.txt

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  • Figure S7_dock_fathead_pfos.txt

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  • Figure S7_dock_fathead_pfpa.txt

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  • Figure S7_dock_human_pfba.txt

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  • Figure S7_dock_human_pfbs.txt

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  • Figure S7_dock_human_pfhpa.txt

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  • Figure S7_dock_human_pfhxa.txt

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  • Figure S7_dock_human_pfhxs.txt

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  • Figure S7_dock_human_pfna.txt

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  • Figure S7_dock_human_pfoa.txt

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  • Figure S7_dock_human_pfos.txt

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  • Figure S7_dock_human_pfpa.txt

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  • Figure S7_dock_medaka_pfba.txt

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  • Figure S7_dock_medaka_pfbs.txt

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  • Figure S7_dock_medaka_pfhpa.txt

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  • Figure S7_dock_medaka_pfhxa.txt

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  • Figure S7_dock_medaka_pfhxs.txt

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  • Figure S7_dock_medaka_pfna.txt

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  • Figure S7_dock_medaka_pfoa.txt

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  • Figure S7_dock_medaka_pfos.txt

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  • Figure S7_dock_medaka_pfpa.txt

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  • Figure_2.xlsx

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  • Figure_3.xlsx

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  • Figure_4.xlsx

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  • Figure_5.xlsx

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  • Figure_S3.xlsx

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  • Figure_S4.xlsx

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  • Figure_S5.xlsx

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  • Figure_S6.xlsx

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  • Table_3.xlsx

    APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET
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  • Table_4.xlsx

    APPLICATION/VND.OPENXMLFORMATS-OFFICEDOCUMENT.SPREADSHEETML.SHEET
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  • Table_S2.xlsx

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  • Table_S3.xlsx

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  • Table_S6.xlsx

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  • Table_S7.xlsx

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  • Table_S8.xlsx

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Complete Metadata
accessLevel public
bureauCode 
                                            [
  "020:00"
]
contactPoint 
                                            {
  "fn": "Carlie Lalone",
  "hasEmail": "mailto:lalone.carlie@epa.gov"
}
description Datasets included in the entry are Results from the US Environmental Protection Agency Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool and from the molecular modeling workflow that includes molecular docking and molecular dynamic simulations. All data that are represented in the figures, tables, and supplemental materials associated with this manuscript are included in this dataset entry. This dataset is associated with the following publication: Cheng, W., J. Doering, C. LaLone, and C. Ng. Integrative computational approaches to inform relative bioaccumulation potential of per- and polyfluoroalkyl substances (PFAS) across species. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 180(2): 212-223, (2021).
distribution 
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    "title": "Figure S7_dock_fathead_pfba.txt",
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]
identifier https://doi.org/10.23719/1519247
keyword 
                                            [
  "Liver fatty acid binding protein",
  "Per- and poly-fluoroalkyl substances",
  "SeqAPASS",
  "adverse outcome pathway",
  "bioaccumulation",
  "cross-species extrapolation",
  "ecotoxicology",
  "honey bee",
  "molecular modeling",
  "networks",
  "screening and prioritization"
]
license https://pasteur.epa.gov/license/sciencehub-license.html
modified 2020-08-31
programCode 
                                            [
  "020:095"
]
publisher 
                                            {
  "name": "U.S. EPA Office of Research and Development (ORD)",
  "subOrganizationOf": {
    "name": "U.S. Environmental Protection Agency",
    "subOrganizationOf": {
      "name": "U.S. Government"
    }
  }
}
references 
                                            [
  "https://doi.org/10.1093/toxsci/kfab004"
]
rights 
                                            null
title Integrative computational approaches to inform relative bioaccumulation potential of per- and polyfluoroalkyl substances (PFAS) across species

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