Premium
Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical
Author(s) -
Toropov A. A.,
Toropova A. P.,
Rasulev B. F.,
Benfenati E.,
Gini G.,
Leszczynska D.,
Leszczynski J.
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23022
Subject(s) - quantitative structure–activity relationship , monte carlo method , calibration , molecular descriptor , chemistry , pollutant , hydroxyl radical , computational chemistry , mathematics , statistics , organic chemistry , stereochemistry , radical
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.