A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals.
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.
Meylan
William M
WM
Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, Suite 350, Syracuse, New York 13212, USA.
Howard
Philip H
PH
D000393:Air Pollutants; D005544:Forecasting; D017665:Hydroxyl Radical / Q000737:chemistry; D008962:Models, Theoretical; D016877:Oxidants / Q000737:chemistry; D010084:Oxidation-Reduction; D010777:Photochemistry; D021281:Quantitative Structure-Activity Relationship
D000393:Air Pollutants; D016877:Oxidants; D017665:Hydroxyl Radical