A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals

Authors

  • William M. Meylan,

    1. Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, Suite 350, Syracuse, New York 13212, USA
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  • Philip H. Howard

    Corresponding author
    1. Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, Suite 350, Syracuse, New York 13212, USA
    • Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, Suite 350, Syracuse, New York 13212, USA
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Abstract

Organic compounds are chemically transformed in the troposphere by reaction with photochemically generated oxidants that include hydroxyl radicals, nitrate radicals, and ozone. The reaction rates are a measure of atmospheric persistence and are necessary for developing environmental exposure assessments. Since relatively few experimentally measured rate constants are available, environmental risk/exposure assessors must estimate degradation rates. Rates can be predicted through use of quantitative structure-activity relationships (QSARs). QSAR methods are described for estimating reaction rates with hydroxyl radicals, nitrate radicals, and ozone. QSAR accuracy and limitations are also discussed.

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