Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles

Journal of Photochemistry and Photobiology. B, Biology
Kavitha PathakotiHuey-Min Hwang

Abstract

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.

References

Jan 1, 1985·Proceedings of the National Academy of Sciences of the United States of America·S Shankar, R G Parr
Sep 15, 1988·Physical Review A: General Physics·A D Becke
May 9, 1996·Chemical Reviews·Mati KarelsonAlan R. Katritzky
Nov 5, 2003·Environmental Science & Technology·Kayano SunadaKazuhito Hashimoto
Jun 8, 2004·Journal of Experimental Botany·Michael A Kertesz, Pascal Mirleau
Jun 16, 2005·Chemical Communications : Chem Comm·Valerie KellerMarie-Claire Lett
Jul 9, 2005·Environmental Health Perspectives·Günter OberdörsterJan Oberdörster
Sep 20, 2005·Bioorganic & Medicinal Chemistry·F A PashaP P Singh
Apr 15, 2006·Toxicological Sciences : an Official Journal of the Society of Toxicology·Christie M SayesVicki L Colvin
Jul 13, 2006·The Journal of Physical Chemistry. a·Pratim Kumar Chattaraj, Debesh Ranjan Roy
Feb 17, 2007·Water Science and Technology : a Journal of the International Association on Water Pollution Research·L K AdamsP J J Alvarez
Jul 25, 2007·Ecology·Graham H R Osler, Martin Sommerkorn
Jan 29, 2008·Current Pharmaceutical Design·Alexander Tropsha, Alexander Golbraikh
Jul 9, 2008·Environmental Science & Technology·Okkyoung Choi, Zhiqiang Hu
Feb 14, 2009·The Science of the Total Environment·Xiaoke HuHuey-Min Hwang
Jul 17, 2009·Environmental Science & Technology·Léna BrunetMark R Wiesner
Sep 23, 2010·ACS Nano·Denis FourchesAlexander Tropsha
Feb 15, 2011·Nature Nanotechnology·Tomasz PuzynJerzy Leszczynski
Mar 9, 2011·Wiley Interdisciplinary Reviews. Nanomedicine and Nanobiotechnology·Enrico Burello, Andrew P Worth
Nov 9, 2011·The Journal of Physical Chemistry. a·Pawel CiasGeorg Gescheidt
May 1, 1995·Environmental Science & Technology·G D VeithD J Call

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Citations

Sep 12, 2014·Nanotoxicology·Ratna TantraTerry Wilkins
Apr 12, 2016·Wiley Interdisciplinary Reviews. Computational Molecular Science·Arwa B Raies, Vladimir B Bajic
Dec 4, 2014·Chemosphere·Andrey A Toropov, Alla P Toropova
Jun 17, 2016·Nanotoxicology·Yunsong MuBaoshan Xing
Dec 15, 2015·Beilstein Journal of Nanotechnology·Richard L Marchese RobinsonRobert Rallo
Feb 27, 2020·Nanotoxicology·Irini FurxhiCraig A Poland
Sep 16, 2017·Journal of Food and Drug Analysis·Kavitha PathakotiHuey-Min Hwang
Sep 16, 2017·Journal of Food and Drug Analysis·Xiaojia He, Huey-Min Hwang
Jan 4, 2018·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·Xiaojia HeHuey-Min Hwang
Jan 16, 2020·Nanomaterials·Irini FurxhiCraig A Poland
Jul 15, 2017·International Journal of Molecular Sciences·Guangchao ChenMartina G Vijver
Dec 15, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Andrey A BuglakBoris B Dzantiev
Jan 20, 2019·Journal of Cheminformatics·Wenyi WangHao Zhu
Sep 14, 2019·Annual Review of Pharmacology and Toxicology·Hao Zhu

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