Linear solvation energy relationships: Rules of thumb' for estimation of variable values

Hickey, J P; Passino-Reader, D R

doi:10.1021/es00022a012

Title: Linear solvation energy relationships: Rules of thumb' for estimation of variable values

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Abstract

For the linear solvation energy relationship (LSER), values are listed for each of the variables (V{sub i}/100, {pi}{sup *}, {beta}{sub m}, {alpha}{sub m}) for fundamental organic structures and functional groups. The authors give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper presents the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.

Authors:

Hickey, J P; Passino-Reader, D R ^[1]

Fish and Wildlife Service, Ann Arbor, MI (United States)

Publication Date:: Tue Oct 01 00:00:00 EDT 1991

OSTI Identifier:: 5219762

Resource Type:: Journal Article

Journal Name:: Environmental Science and Technology; (United States)

Additional Journal Information:: Journal Volume: 25:10; Journal ID: ISSN 0013-936X

Country of Publication:: United States

Language:: English

Subject:: 54 ENVIRONMENTAL SCIENCES; CHEMICAL EFFLUENTS; SOLVATION; STRUCTURE-ACTIVITY RELATIONSHIPS; PREDICTION EQUATIONS; ENERGY; SOLUTES; SOLVENTS; TOXICITY; CHEMICAL WASTES; EQUATIONS; NONRADIOACTIVE WASTES; WASTES; 540210* - Environment, Terrestrial- Basic Studies- (1990-); 540310 - Environment, Aquatic- Basic Studies- (1990-)

Citation Formats


                    Hickey, J P, and Passino-Reader, D R. Linear solvation energy relationships: Rules of thumb' for estimation of variable values.  United States: N. p., 1991. 
        Web.  doi:10.1021/es00022a012.

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                    Hickey, J P, & Passino-Reader, D R. Linear solvation energy relationships: Rules of thumb' for estimation of variable values.  United States.  https://doi.org/10.1021/es00022a012

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                    Hickey, J P, and Passino-Reader, D R. 1991.  
        "Linear solvation energy relationships: Rules of thumb' for estimation of variable values".  United States.  https://doi.org/10.1021/es00022a012.

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@article{osti_5219762,

  title        = {Linear solvation energy relationships: Rules of thumb' for estimation of variable values},

  author       = {Hickey, J P and Passino-Reader, D R},

  abstractNote = {For the linear solvation energy relationship (LSER), values are listed for each of the variables (V{sub i}/100, {pi}{sup *}, {beta}{sub m}, {alpha}{sub m}) for fundamental organic structures and functional groups. The authors give the guidelines to estimate LSER variable values quickly for a vast array of possible organic compounds such as those found in the environment. The difficulty in generating these variables has greatly discouraged the application of this quantitative structure-activity relationship (QSAR) method. This paper presents the first compilation of molecular functional group values together with a utilitarian set of the LSER variable estimation rules. The availability of these variable values and rules should facilitate widespread application of LSER for hazard evaluation of environmental contaminants.},

  doi          = {10.1021/es00022a012},

  url          = {https://www.osti.gov/biblio/5219762},
  journal      = {Environmental Science and Technology; (United States)},

  issn         = {0013-936X},

  number       = ,

  volume       = 25:10,

  place        = {United States},

  year         = {Tue Oct 01 00:00:00 EDT 1991},

  month        = {Tue Oct 01 00:00:00 EDT 1991}

}

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