Predictive nano-QSAR modeling of the cytotoxicity using epithelial cells obtained from Chinese hamster ovary (CHO-K1 cell line) for hybrid TiO2-based nanomaterials

DOI10.5281/zenodo.8297048Zenodo8297048MaRDI QIDQ6705347FDOQ6705347

Dataset published at Zenodo repository.

Ewelina Wyrzykowska, Marta Swirog, Alicja Mikolajczyk, Natalia Sizochenko

Publication date: 29 August 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

Results obtained from developed model indicated that the cytotoxicity of hybrid TiO2-based nanomaterials is related to additive electronegativity (mix) of studied nanomaterials that are indirectly related to the electron generation and ROS formation. ROS production is the most common toxicity cause as discussed in the literature in the case of nanoparticles. The high efficiency of surface modified TiO2-based semiconductors can be attributed to the involvement of TiO2 band gap (Eg) excitation and absence of noble metals at the TiO2 surface. It can be expected that noble metals (i.e. Pd/Pt) may trap holes (h+), at the same time photo-generated electrons can be then transferred from the valence band to the conduction band of TiO2 and to its surface where redox processes were initiated. Thus, observed reduction of the electronhole pair recombination influences the reactive oxygen species (ROS) formation and the photocatalytic redox process initiation. Since the electronegativity was positively correlated with the cytotoxicity it can be expected that some ions are released from the TiO2 surface easier than others.

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