CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches

New version of CORAL software is now available on the Internet (http://www.insilico.eu/CORAL/). Previous versions of this software built up a quantitative structure-property/activity relationships (QSPR/QSAR) based on representation of the molecular structure by the simplified molecular input line entry system (SMILES). The present study has shown that the novel ‘hybrid’ representation of molecular structure by combination of SMILES and the molecular graph can improve the predictive potential of CORAL models. The evaluation of this approach has been performed for a large (n = 460) set of heterogeneous organic compounds. The tested endpoint represent rate constants of hydroxyl radical reaction of polybrominated diphenyl ethers and (benzo-)triazoles.

► The CORAL software was used to predict rate constants of radical degradation. ► Models calculated with SMILES were examined. ► Models calculated with molecular graph were examined. ► Models calculated with taking into account SMILES and graph were examined. ► Best prediction takes place for models calculated with SMILES together with graph.