Ranking of volatile organic compounds for tropospheric degradability by oxidants: a QSPR approach.
The limited availability and variability of data related to atmospheric degradation reaction is a very relevant issue in studies related to environmental fate and behavior of chemicals. For screening purposes, the experimental data of the oxidation rate constants for the reactions with the radicals OH, NO3 and with ozone of 65 heterogeneous organic compounds were explored by Principal Component Analysis: a ranking of volatile organic chemicals (VOC) according to their relative overall atmospheric degradability and an atmospheric persistence index (ATPIN) is proposed. This index has been modeled by theoretical molecular descriptors to obtain MLR models with high predictive power, both internally and externally validated, and the definition of chemical domain applicability. This procedure allows a fast ranking of VOCs according to their tendency to be degraded by atmospheric oxidants, starting only from the knowledge of their molecular structure.
Gramatica
P
P
QSAR and Environmental Chemistry Research Unit, Department of Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 Varese, Italy. paola.gramatica@uninsubria.it
Pilutti
P
P
Papa
E
E
D000393:Air Pollutants; D005544:Forecasting; D008962:Models, Theoretical; D009930:Organic Chemicals; D016877:Oxidants / Q000737:chemistry*; D010084:Oxidation-Reduction; D010777:Photochemistry; D018570:Risk Assessment; D014835:Volatilization
D000393:Air Pollutants; D009930:Organic Chemicals; D016877:Oxidants