Journal
ATMOSPHERIC ENVIRONMENT
Volume 37, Issue 22, Pages 3115-3124Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S1352-2310(03)00293-0
Keywords
QSAR; theoretical molecular descriptors; external validation; prediction; nitrate radical degradation
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The rate constant for the nighttime degradation of 114 heterogeneous organic compounds, through reaction with nitrate radicals in the troposphere, is predicted here by quantitative structure-activity relationships modelling. The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable subset selection procedure. The proposed model, calculated on a limited subset of compounds selected by a D-optimal experimental design and checked for reliability and robustness, has good predictivity, verified by internal (Q(LMO)(2) = 89.6%) and external validation (Q(EXT)(2) = 95.7%,,). The model applicability domain was always verified by the leverage approach in order to propose reliable predicted data. The average root-mean square error for the prediction of log k(NO3) was 0.57, similar to (and even smaller than) the typical experimental error range. (C) 2003 Elsevier Science Ltd. All rights reserved.
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