Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs

The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water partition coefficient, melting point, vapor pressure and water solubility. The measured property values were obtained from a critical review of the scientific literature. The calculated values were obtained using the following applications: ACD/Percepta, ChemAxon Plugin Calculators, EPI Suite, NICEATM, Online Chemical Modeling Environment (OCHEM), OPERA, SPARC, and Toxicity Estimation Software Tool (T.E.S.T.).

This dataset is associated with the following publication: Stevens, C., J. Patel, M. Koopmans, J. Olmstead, S. Hilal, N. Pope, E. Weber, and K. Wolfe. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 194: 94-106, (2018).

Data and Resources

Field Value
accessLevel public
bureauCode {020:00}
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
identifier https://doi.org/10.23719/1412936
license https://pasteur.epa.gov/license/sciencehub-license.html
modified 2017-12-13
programCode {020:095}
publisher U.S. EPA Office of Research and Development (ORD)
publisher_hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
references {https://doi.org/10.1016/j.chemosphere.2017.11.137}
resource-type Dataset
source_datajson_identifier true
source_hash 4b45f529943bb92474250c7409bba685d005a4dc
source_schema_version 1.1
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • AmeriGEO
  • AmeriGEOSS
  • CKAN
  • GEO
  • GEOSS
  • National
  • North America
  • United States
  • cheminformatics
  • kow
  • melting-point
  • pahs
  • pbdes
  • pcbs
  • pcdds
  • physicochemical-property
  • predictive-models
  • qsar
  • vapor-pressure
  • water-solubility
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Caroline Stevens
maintainer_email stevens.caroline@epa.gov
metadata_created 2025-09-23T14:15:46.666152
metadata_modified 2025-09-23T14:15:46.666159
notes The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water partition coefficient, melting point, vapor pressure and water solubility. The measured property values were obtained from a critical review of the scientific literature. The calculated values were obtained using the following applications: ACD/Percepta, ChemAxon Plugin Calculators, EPI Suite, NICEATM, Online Chemical Modeling Environment (OCHEM), OPERA, SPARC, and Toxicity Estimation Software Tool (T.E.S.T.). This dataset is associated with the following publication: Stevens, C., J. Patel, M. Koopmans, J. Olmstead, S. Hilal, N. Pope, E. Weber, and K. Wolfe. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 194: 94-106, (2018).
num_resources 2
num_tags 20
title Compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs