期刊
NANOSCALE
卷 6, 期 22, 页码 13986-13993出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4nr03487b
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资金
- NSF CREST Interdisciplinary Nanotoxicity Center NSF-CREST [HRD-0833178]
- NSF-EPSCoR Award [362492-190200-01, NSFEPS-0903787]
- European Union [N309837]
- European Commission through the Marie Curie IRSES program
- NanoBRIDGES project [295128]
- Foundation for the Polish Science within FOCUS program
- Division Of Human Resource Development
- Direct For Education and Human Resources [0833178] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [0903787] Funding Source: National Science Foundation
Many metal oxide nanoparticles are able to cause persistent stress to live organisms, including humans, when discharged to the environment. To understand the mechanism of metal oxide nanoparticles' toxicity and reduce the number of experiments, the development of predictive toxicity models is important. In this study, performed on a series of nanoparticles, the comparative quantitative-structure activity relationship (nano-QSAR) analyses of their toxicity towards E. coli and HaCaT cells were established. A new approach for representation of nanoparticles' structure is presented. For description of the supra-molecular structure of nanoparticles the liquid drop model was applied. It is expected that a novel, proposed approach could be of general use for predictions related to nanomaterials. In addition, in our study fragmental simplex descriptors and several ligand-metal binding characteristics were calculated. The developed nano-QSAR models were validated and reliably predict the toxicity of all studied metal oxide nanoparticles. Based on the comparative analysis of contributed properties in both models the LDM-based descriptors were revealed to have an almost similar level of contribution to toxicity in both cases, while other parameters (van der Waals interactions, electronegativity and metal-ligand binding characteristics) have unequal contribution levels. In addition, the models developed here suggest different mechanisms of nanotoxicity for these two types of cells.
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