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- W2325795844 abstract "A QSAR for the prediction of rate constants for the degradation of volatile organic compounds by nitrate radicals is developed using the Partial Least Squares technique. The QSAR is based on experimental data published in the literature for 260 compounds. They are modeled by a set of calculated descriptors from standard descriptor generation tools and from quantum chemistry. Out of several diversity-based partitionings of the data set a diverse set of 99 compounds turned out to be the optimum choice with regard to simplicity and performance. The final QSAR model is characterized by r2 = 0.831 (fit) and q2 = 0.823 (prediction), and by an r2pred = 0.862 for the n = 155 external validation set. The QSAR needs 3 latent variables. The most important descriptors for the QSAR are the ionization potential, obtained from density functional theory, and the energy of the highest occupied molecular orbital, which are modulated by fingerprints indicating the presence of specific molecular fragments like functional groups or ring systems. The applicability domain of the new QSAR was studied for some compound classes which are important for the crop protection industry, including (di)hydroxbenzenes and heterocyclic compounds." @default.
- W2325795844 created "2016-06-24" @default.
- W2325795844 creator A5031174653 @default.
- W2325795844 date "2016-07-01" @default.
- W2325795844 modified "2023-10-16" @default.
- W2325795844 title "A QSAR for the prediction of rate constants for the reaction of VOCs with nitrate radicals" @default.
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- W2325795844 doi "https://doi.org/10.1016/j.chemosphere.2016.03.096" @default.
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