Prediction of rate constants for the reaction of O3 with different organic compounds

Volatile organic compounds (VOCs) of anthropogenic and biogenic origin play an important role in different photochemical processes in the atmosphere. In order to evaluate the lifetime of individual VOCs in the atmosphere and their impact on the photochemical processes, a detailed knowledge about their abundance in the atmosphere as well as kinetic parameters for the reactions with reactive species are required. Coding capabilities of different structural descriptors for the prediction of reactive rate constants of VOCs with ozone were studied. A diverse data set of 117 compounds with known reaction rate constants was taken from the literature. A 6-parameter MLR model was selected based on prediction capabilities of the model. The final prediction ability of the model was evaluated by 10-fold cross-validation procedure. The average root-mean squared error value for the prediction of log k(O3) was 0.99. (C) 2001 Elsevier Science Ltd. All rights reserved.