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Estimating atmospheric degradation processes by SARs

: Müller, M.; Klein, W.


Science of the Total Environment (1991), Nr.109/110, S.261-273 : Abb.,Tab.
ISSN: 0048-9697
Fraunhofer IUCT ( IME) ()
atmospheric degradation; NO3 radical; OH radical; organic molecule; prediction; QSAR; reactivity

Estimated rate constants for the reaction of organic molecules with the OH radical and with the NOsub3 radical, two important abiotic atmospheric degradation reactions, are compared with experimental values. The estimations for OH reactivity are performed using the method of Atkinson. New QSARs for the estimation of NOsub3 reactivities have been developed that are based on quantum chemical parameters. Predictions of OH reactivity by Atkinson's method are generally good, whereas the prediction of NOsub3 reactivity needs further refinement.