CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants. Issue 2 (30th November 2012)

• Record Type: Journal Article
• Authors: Toropova, A. P.; Toropov, A. A.; Martyanov, S. E.; Benfenati, E.; Gini, G.; Leszczynska, D.; Leszczynski, J.
• Is Part Of: Molecular informatics. Volume 32:Issue 2(2013:Feb.)
• Page Start: 145
• Page End: 154
• Publication Date: 2012-11-30
• Subjects: Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201200069
• Languages: English
• ISSNs: 1868-1743

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The CORAL software (http://www.insilico.eu/coral/) has been evaluated for application in QSAR modeling of the bioconcentration factor in fish (log<italic>BCF</italic>). 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 <italic>r</italic>²=0.880±0.017 and standard error of estimation <italic>s</italic>=0.559±0.131. The best models were obtained with a combined representation of the molecular structure by SMILES together with hydrogen suppressed graph.</p> </abstract>