A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals
Year: 2003
Type: article
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.
DOI: 10.1897/01-275
Authors: William M. Meylan, Philip H. Howard
Institution: SRC
Language: English
Subfield: Atmospheric Science
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2000975593