The CORAL software (http://www.insilico.eu/coral) has been used to develop
quantitative feature–property/activity relationships (QFPRs/QFARs) for the
prediction of endpoints related to different categories of nanomaterials. In contrast to
previous models built up by using CORAL from a representation of the molecular
structure by using simplified molecular input-line entry system (SMILES), the current
QFPR/QFARs are based on an integrated representation of acting conditions (i.e., a combination of physicochemical
and/or biochemical factors) of nanomaterials via the so-called quasi-SMILES notation. In contrast to traditional quantitative
structure – property / activity relationships (QSPRs/QSARs), the new models are able to provide new insight on the
conditions of acting of substances (e.g., chemicals and nanomaterials) independently of their molecular structure. The development
and validation of the QFPR/QFAR models was carried out following the OECD principles. The statistical quality
of models developed from quasi-SMILES is acceptable, with values for the determination coefficient in the range of
0.70 to 0.85 for various endpoints of environmental and human health relevance. Perspectives of the QFPR/QFAR and
their interaction and overlapping with traditional QSPR/QSAR are also discussed.
Keywords: Monte Carlo method, Nanomaterial, QFPR/QFAR, QSPR/QSAR, Quasi-SMILES.
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