Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

• Paradigm “endpoint is a mathematical function of conditions” is suggested.
• Principles of building up local databases on nanomaterials is discussed.
• Predictive model for fullerene under different conditions is described.
• Predictive model for MWCNT under different conditions is described.
• An example of integration of local databases is demonstrated.

Simplified molecular input-line entry system (SMILES) are a tool to represent molecular features of various compounds. Quasi-SMILES is a tool to represent various eclectic features of interaction between complex substances and bio targets (cells, organs, organisms). The construction and the application of quasi-SMILES in order to build up a model for prediction of mutagenicity of fullerene and multi-walled carbon-nanotubes (MWCNTs) are described in this work: instead of paradigm “endpoint is a mathematical function of molecular structure”, the paradigm “endpoint is a mathematical function of eclectic data (features)” is used.

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