title: CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants.
abstract: The CORAL software (http://www.insilico.eu/coral/) has been evaluated for application in QSAR modeling of the bioconcentration factor in fish (logBCF). The data used include 237 organic substances (industrial pollutants). Six random splits of the data into sub-training (30-50 %), calibration (20-30 %), test (13-30 %), and validation sets (7-25 %) have been carried out. The following numbers display the average statistical characteristics of the models for the external validation set: correlation coefficient r(2) =0.880±0.017 and standard error of estimation s=0.559±0.131. The best models were obtained with a combined representation of the molecular structure by SMILES together with hydrogen suppressed graph.
authors.affiliation: Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: A P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy. andrey.toropov@marionegri.it.
authors.forename: A A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: Teleca OOO, 603093, 23, Rodionova st, Nizhny Novgorod, Russia.
authors.forename: S E
authors.initials: SE
authors.lastname: Martyanov
authors.affiliation: Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: E
authors.initials: E
authors.lastname: Benfenati
authors.affiliation: Department of Electronics and Information, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano, Italy.
authors.forename: G
authors.initials: G
authors.lastname: Gini
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St, Jackson, MS 39217-0510, USA.
authors.forename: D
authors.initials: D
authors.lastname: Leszczynska
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 400 J.R. Lynch Street, P. O. Box 17910, Jackson, MS 39217, USA.
authors.forename: J
authors.initials: J
authors.lastname: Leszczynski
keywords: Bioconcentration factor; CORAL software; Molecular graph; QSAR; SMILES