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 the
ir abundance in the atmosphere as well as kinetic parameters for the reacti
ons with reactive species are required. Coding capabilities of different st
ructural descriptors for the prediction of reactive rate constants of VOCs
with ozone were studied. A diverse data set of 117 compounds with known rea
ction rate constants was taken from the literature. A 6-parameter MLR model
was selected based on prediction capabilities of the model. The final pred
iction ability of the model was evaluated by 10-fold cross-validation proce
dure. 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.