Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments

Tebes-Stevens, Caroline; Patel, Jay M.; Koopmans, Michaela; Olmstead, John; Hilal, Said H.; Pope, Nick; Weber, Eric J.; Wolfe, Kurt

doi:10.1016/j.chemosphere.2017.11.137

Title: Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments

Authors:

;

; Hilal, Said H.; Pope, Nick; Weber, Eric J.; Wolfe, Kurt

Publication Date:: 2018-03-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1549127

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Chemosphere

Additional Journal Information:: Journal Name: Chemosphere Journal Volume: 194 Journal Issue: C; Journal ID: ISSN 0045-6535

Publisher:: Elsevier

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Tebes-Stevens, Caroline, Patel, Jay M., Koopmans, Michaela, Olmstead, John, Hilal, Said H., Pope, Nick, Weber, Eric J., and Wolfe, Kurt. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments.  United Kingdom: N. p., 2018. 
Web.  doi:10.1016/j.chemosphere.2017.11.137.

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                    Tebes-Stevens, Caroline, Patel, Jay M., Koopmans, Michaela, Olmstead, John, Hilal, Said H., Pope, Nick, Weber, Eric J., & Wolfe, Kurt. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments.  United Kingdom.  https://doi.org/10.1016/j.chemosphere.2017.11.137

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                    Tebes-Stevens, Caroline, Patel, Jay M., Koopmans, Michaela, Olmstead, John, Hilal, Said H., Pope, Nick, Weber, Eric J., and Wolfe, Kurt. Thu .  
"Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments".  United Kingdom.  https://doi.org/10.1016/j.chemosphere.2017.11.137.

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@article{osti_1549127,

  title        = {Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments},

  author       = {Tebes-Stevens, Caroline and Patel, Jay M. and Koopmans, Michaela and Olmstead, John and Hilal, Said H. and Pope, Nick and Weber, Eric J. and Wolfe, Kurt},

  abstractNote = {},

  doi          = {10.1016/j.chemosphere.2017.11.137},

  journal      = {Chemosphere},

  number       = C,

  volume       = 194,

  place        = {United Kingdom},

  year         = {2018},

  month        = {3}

}

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https://doi.org/10.1016/j.chemosphere.2017.11.137

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Title: Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments

Citation Formats

A Survey of Quantitative Descriptions of Molecular Structure journal, September 2012

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Prediction of the Vapor Pressure Boiling Point, Heat of Vaporization and Diffusion Coefficient of Organic Compounds journal, August 2003

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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited journal, May 1992

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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules journal, February 1988

A Survey of Quantitative Descriptions of Molecular Structure
journal, September 2012

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
journal, December 2016

Refinement and Parametrization of COSMO-RS
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InChI - the worldwide chemical structure identifier standard
journal, January 2013

Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
journal, January 1968

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling ^$
journal, November 2016

Direct measurement of octanol–water partition coefficients of some environmentally relevant brominated diphenyl ether congeners
journal, May 2003

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
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InChI, the IUPAC International Chemical Identifier
journal, May 2015

Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
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Predicting logP of pesticides using different software
journal, December 2003

Prediction of the Vapor Pressure Boiling Point, Heat of Vaporization and Diffusion Coefficient of Organic Compounds
journal, August 2003

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
journal, October 2011

Atom/Fragment Contribution Method for Estimating Octanol–Water Partition Coefficients
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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
journal, May 1992

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journal, February 1988