A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals
Version of Record online: 6 NOV 2009
Copyright © 2003 SETAC
Environmental Toxicology and Chemistry
Volume 22, Issue 8, pages 1724–1732, August 2003
How to Cite
Meylan, W. M. and Howard, P. H. (2003), A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals. Environmental Toxicology and Chemistry, 22: 1724–1732. doi: 10.1897/01-275
- Issue online: 6 NOV 2009
- Version of Record online: 6 NOV 2009
- Manuscript Accepted: 1 JUN 2002
- Manuscript Received: 31 MAY 2001
- 12000. Atmospheric oxidation. In BoethlingRS, MackayD, eds, Handbook of Property Estimation Methods for Chemicals. Environmental and Health Sciences. CRC, Boca Raton, FL, USA, pp 335–354..
- 21988. Estimation of gas-phase hydroxyl radical rate constants for organic chemicals. Environ Toxicol Chem 7: 435–442..
- 31994. Gas-phase tropospheric chemistry of organic compounds. J Phys Chem Ref Data Monogr 2: 216..
- 41988. Atmospheric processes. Environ Sci Technol 22: 361–367..
- 51995. Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure-reactivity relationship: An update. Atmos Environ 29: 1685–1695., .
- 62000. Quantitative determination of persistence in air. In KleckaG, BoethlingB, FranklinJ, GrahamD, GradyL, HowardP, KannanK, LarsonR, MackayD, MuirD, van de MeentK, eds, Evaluation of Persistence and Long-Range Transport of Organic Chemicals in the Environment. SETAC, Pensacola, FL, USA, pp 7–62., , , , , , .
- 71993. Computer estimation of the atmospheric gas-phase reaction rate of organic compounds with hydroxyl radicals and ozone. Chemosphere 26: 2293–2299., .
- 8Syracuse Research. 2001. PhysProp® Database. Syracuse, NY, USA.
- 91996. Rate constants for the gas-phase reaction of selected carbamates and lactates. Environ Sci Technol 30: 329–334., , .
- 101985. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds under atmospheric conditions. Chem Rev 85: 69–201..
- 111987. A structure-activity relationship for the estimation of rate constants for the gas-phase reactions of OH radicals with organic compounds. Intern J Chem Kinet 19: 799–828..
- 121958. Electrophilic substituent constants. J Am Chem Soc 80: 4979–4987., .
- 131989. Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds. J Phys Chem Ref Data Monogr 1: 246..
- 14U.S. Environmental Protection Agency. 2000. AOPWIN®. Atmospheric oxidation program for MS-Windows. Washington, DC.
- 151996. Estimation of the gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations. Chemosphere 32: 717–726..
- 161993. Estimation of the gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations. Chemosphere 26: 1273–1289..
- 172001. COSMOlogic. COSMOlogic, Leverkusen, Germany..
- 181984. Prediction of the abiotic degradability of organic compounds in the troposphere. J Atmos Chem 2: 83–93., , .
- 191992. Environmental persistence of organic compounds estimated from structure-reactivity and linear free-energy relationships. Unsaturated aliphatics. Atmos Environ 26A: 1395–1405., .,
- 20National Institute of Standards and Technology. 2000. NIST Standard Reference Database, Number 69—February 2000 Release. Gaithersburg, MD, USA.
- 211984. Kinetics and mechanisms of the gas-phase reactions of ozone with organic compounds under atmospheric conditions. Chem Rev 84: 437–470., .
- 22U.S. Environmental Protection Agency. 2000. Estimation accuracy of the Atmospheric Oxidation Program. On-line user documentation available with the AOPWIN®, Atmospheric Oxidation Program software, Washington, DC.
- 231991. Kinetics and mechanisms of the gas-phase reactions of the NO3 radical with organic compounds. J Phys Chem Ref Data 20: 459–507..
- 241990. Predicting the night-time NO3 radical reactivity in the troposphere. Atmos Environ 24A: 73–78., .
- 251995. Estimation of hydroxyl radical reaction rate constants for gas-phase organic compounds using a structure-reactivity relationship: An update. Contract ARC-8.0-OR. Final Report. Statewide Air Pollution Research Center, University of California, Riverside, CA, USA., .
- 261998. OH reaction kinetics of polycyclic aromatic hydrocarbons and polychlorinated dibenzo-p-dioxins and dibenzofurans. J Phys Chem A 102: 915–921., .
- 271997. Reaction of naphthalene and its derivatives with hydroxl radicals in the gas phase. Environ Sci Technol 31: 2252–2259., , , .