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Nano-QSAR modeling for ecosafe design of second generation TiO2-based nano-photocatalysts


The human health and environmental risk assessment of engineered nanomaterials (NPs) is nowadays of high interest. It is important to assess and predict biological activity, toxicity, physicochemical properties, fate and transport of NPs. In this work combined experimental and computational study is performed in order to estimate toxicity and develop a predictive model for second generation NPs (i.e. modified NPs). Quantitative structure-activity relationship (QSAR) methods have not been yet adopted for predicting the toxicity/physicochemical properties of modified heterogeneous nanoparticles (so-called second generation NPs). Since the main problem for Nano-QSAR/Nano-QSPR modeling of second generation NPs was a lack of appropriate descriptors that able to express the specific characteristics of 2nd generation NPs we developed here a novel approach. The novel approach to encode second generation NPs is based on idea of additive descriptors for mixture systems previously applied only for mixture of organic/inorganic compounds. Thus, based on proposed novel approach we have performed experimental and theoretical studies to develop Nano-QSAR models describing the cytotoxicity of 34 TiO2-based NPs modified by (poly-)metallic clusters (Au, Ag, Pt) to the Chinese hamster ovary cell line. The models showed a good predictive ability and robustness. This approach can be used as an efficient tool for assessing the toxicity as well as physicochemical properties of unexplored 2nd generation NPs.

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Publication details

The article was received on 18 Jan 2018, accepted on 06 Mar 2018 and first published on 07 Mar 2018

Article type: Paper
DOI: 10.1039/C8EN00085A
Citation: Environ. Sci.: Nano, 2018, Accepted Manuscript
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    Nano-QSAR modeling for ecosafe design of second generation TiO2-based nano-photocatalysts

    A. Mikolajczyk, A. Gajewicz, E. Mulkiewicz, B. Rasulev, M. Marchelek, M. Diak, S. Hirano, A. Zaleska-Medynska and T. Puzyn, Environ. Sci.: Nano, 2018, Accepted Manuscript , DOI: 10.1039/C8EN00085A

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