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| Title
| - Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting intoTraining−Test Sets and Consensus Modeling
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| - The rate constant for hydroxyl radical tropospheric degradation of 460 heterogeneous organic compoundsis predicted by QSAR modeling. The applied Multiple Linear Regression is based on a variety of theoreticalmolecular descriptors, selected by the Genetic Algorithms-Variable Subset Selection (GA-VSS) procedure.The models were validated for predictivity by both internal and external validation. For the external validationtwo splitting approaches, D-optimal Experimental Design and Kohonen Artificial Neural Networks(K-ANN), were applied to the original data set to compare the two methodologies. We emphasize thatexternal validation is the only way to establish a reliable QSAR model for predictive purposes. Predicteddata by consensus modeling from different models are also proposed.
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