CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

Abstract

The rate constants (K(OH)) of reactions between 78 organic aromatic pollutants and hydroxyl radical were examined. Simplified molecular input line entry system was used as representation of the molecular structure of the pollutants. Quantitative structure-property relationships was developed using CORAL software (http://www.insilico.eu/CORAL) for four random splits of the data into the subtraining, calibration, and test sets. The obtained results reveal good predictive potential of the applied approach: correlation coefficients (r(2)) for the test sets of the four random splits are 0.75, 0.91, 0.84, and 0.80. Using the Monte Carlo method CORAL software generated the optimal descriptors for one-variable models. The reproducibility of each model was tested performing three runs of the Monte Carlo optimization. The current data were compared to previous results and discussed.