Towards Predicting Their Toxicity and Physico-Chemical Properties

Nanomaterials are becoming an important component of the modern life and have been the subject of increasing number of investigations involving various areas of natural sciences and technology. However, theoretical modeling of physicochemical and biological activity of these species is still very scarce. The prediction of the properties and activities of ‘classical’ substances via correlating with molecular descriptors is a well known procedure, i.e. QSAR. In spite of this, the application of QSAR for the nanomaterials is a very complicated task, because of “non-classical” structure of nanomaterials. Here, the authors show that an application of the QSAR methods for nanomaterials is nevertheless possible and can be useful in predicting their various properties and activities (toxicity). In the chapter briefly explained how the physico-chemical properties can be predicted for nanomaterials. Furthermore, it was also demonstrated how the biological activity, particularly toxicity, can be modeled and predicted for the series of nanoparticles, by applying the quantum-chemical methods in combination with the nano-QSAR.