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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 | Catalog Last Checked: August 03, 2026 at 12:47 AM | Dataset Last Updated: August 31, 2020
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).

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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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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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