title: A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals.
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.
authors.affiliation: Syracuse Research Corporation, Environmental Science Center, 301 Plainfield Road, Suite 350, Syracuse, New York 13212, USA.
authors.forename: William M
authors.initials: WM
authors.lastname: Meylan
authors.forename: Philip H
authors.initials: PH
authors.lastname: Howard
mesh_terms: 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
chemical_list: D000393:Air Pollutants; D016877:Oxidants; D017665:Hydroxyl Radical