Journal
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY
Volume 130, Issue -, Pages 234-240Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jphotobiol.2013.11.023
Keywords
Metal oxide nanoparticles; Bacteria; Phototoxicity; Electronegativity; LUMO energy
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Funding
- National Science Foundation (NSF-CREST) [HRD0833178]
- Division Of Human Resource Development
- Direct For Education and Human Resources [0833178] Funding Source: National Science Foundation
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A quantitative structure-activity relationship (QSAR) study of seventeen metal oxide nanoparticles (MNPs), in regard to their photo-induced toxicity to bacteria Escherichia coli, was developed by using quantum chemical methods. A simple and statistically significant QSAR model (F = 33.83, R-2 = 0.87) was successfully developed for the dark group based on two descriptors, absolute electronegativity of the metal and the metal oxide. Similarly, a best correlation (F = 20.51, R-2 = 0.804) was obtained to predict the photo-induced toxicity of MNPs by using two descriptors, molar heat capacity and average of the alpha and beta LUMO (lowest unoccupied molecular orbital) energies of the metal oxide. Revelation of these influential molecular descriptors may be useful in elucidating the mechanisms of nanotoxicity and for predicting the environmental risk associated with release of the MNPs. In addition, the developed model may have a role in the future design and manufacture of safe nanomaterials. (C) 2013 Elsevier B.V. All rights reserved.
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