Статья

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

Andrey A. ToropovIstituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, ItalyAlla P. ToropovaIstituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, ItalyBakhtiyor RasulevInterdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, MS 39217, USAEmilio BenfenatiIstituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, ItalyGiuseppina GiniDepartment of Electronics and Information, Politecnico di Milano, Via Ponzio 34/5, 20133 Milano, ItalyDanuta LeszczyńskaInterdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St, Jackson, Mississippi 39217-0510Jerzy LeszczyńskiInterdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA

2012en

ABI

Аннотация

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.

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Идентификаторы

DOI: 10.1002/jcc.23022

Цитирования и источники

Цитирований: 2Использованных источников: 0

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