Nanomaterials: Quasi-SMILES as a flexible basis for regulation and environmental risk assessment

Abstract

Basic principles and problems of the systematization of data on nanomaterials are discussed. The eclectic character of nanomaterials is defined as the key difference between nanomaterials and traditional substances. The quasi-SMILES technique is described and discussed. The possible role of the approach is bridging between experimentalists and developers of models for endpoints related to nanomaterials. The use of models on the possible impact of nanomaterials on the environment and human health has been collected and compared. The new criteria of the predictive potential for the above models are discussed. The advantage of the statistical criteria sensitive simultaneously to both the correlation coefficient and the root mean square error noted. The rejection of the border between the effect of the biochemical reality of substances at a molecular level and the effect of experiment conditions at the macro level gives the possibility to develop models that are epistemologically more reliable in the comparison with traditional models based exclusively on the molecular structure-biological activity interdependence (without taking into account experimental conditions). Models of the physicochemical and biochemical behaviour of nanomaterials are necessary in order to develop and apply new industrial achievements, everyday comfort species, medicine, cosmetics, and foods without negative effects on ecology and human health. The CORAL (abbreviation CORrelation And Logic) software provides the user with the possibility to build up nano-QSAR models as a mathematical function of so-called correlation weights of fragments of quasi-SMILES. These models are built up via the Monte Carlo method. Apparently, the quasi-SMILES is a universal representation of nano-reality since there is no limitation to choose the list of eclectic data able to have an impact on nano-phenomena. This paradigm is a convenient language to the conversation of experimentalists and developers of models for nano-phenomena.

Keywords: CORAL software; Environmental risk assessment; Nano-structure-property/activity relationships; Nanomaterials; Quasi-SMILES.