Abstract
Nanomaterials become significant component of economics. Consequently, nanomaterials become object of environmental sciences. There is a traditional list of endpoints which are indicators of the ecological risk. Mutagenicity is one of important component in this list. The quasi-SMILES approach, that in contrast to majority of work dedicated to modelling behaviour of nanomaterials gives possibility to consider experimental conditions as well as other circumstances which can impact the behaviour of nanomaterials is suggested. This is carried out via so-called quasi-SMILES. The quasi-SMILES is a line on of codes that contains all the above available eclectic data. Modelling process aimed to build up a model involves Correlation Intensity Index (CII) that is a new criterion of predictive potential of models. The scheme of calculation of CII is described in this work in the first time. The applying of CII together with Index of Ideality Correlation (IIC) in modelling of mutagenicity of silver nanoparticles by the Monte Carlo method using the CORAL software (http://www.insilico.eu/coral) indicates that application of the CII improves the predictive potential of these models for three random splits into the training set (75%) and validation set (25%).
Published Version
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