Kar Supratik, Gajewicz Agnieszka, Puzyn Tomasz, Roy Kunal, Leszczynski Jerzy
Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India; Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.
Ecotoxicol Environ Saf. 2014 Sep;107:162-9. doi: 10.1016/j.ecoenv.2014.05.026. Epub 2014 Jun 18.
Nanotechnology has evolved as a frontrunner in the development of modern science. Current studies have established toxicity of some nanoparticles to human and environment. Lack of sufficient data and low adequacy of experimental protocols hinder comprehensive risk assessment of nanoparticles (NPs). In the present work, metal electronegativity (χ), the charge of the metal cation corresponding to a given oxide (χox), atomic number and valence electron number of the metal have been used as simple molecular descriptors to build up quantitative structure-toxicity relationship (QSTR) models for prediction of cytotoxicity of metal oxide NPs to bacteria Escherichia coli. These descriptors can be easily obtained from molecular formula and information acquired from periodic table in no time. It has been shown that a simple molecular descriptor χox can efficiently encode cytotoxicity of metal oxides leading to models with high statistical quality as well as interpretability. Based on this model and previously published experimental results, we have hypothesized the most probable mechanism of the cytotoxicity of metal oxide nanoparticles to E. coli. Moreover, the required information for descriptor calculation is independent of size range of NPs, nullifying a significant problem that various physical properties of NPs change for different size ranges.
纳米技术已发展成为现代科学发展的前沿领域。目前的研究已证实某些纳米颗粒对人类和环境具有毒性。缺乏足够的数据以及实验方案的充分性不足阻碍了对纳米颗粒（NPs）的全面风险评估。在本研究中，金属电负性（χ）、与给定氧化物对应的金属阳离子电荷（χox）、金属的原子序数和价电子数已被用作简单的分子描述符，以建立定量结构-毒性关系（QSTR）模型，用于预测金属氧化物纳米颗粒对大肠杆菌的细胞毒性。这些描述符可以很容易地从分子式和元素周期表中获取的信息中立即得到。结果表明，一个简单的分子描述符χox可以有效地编码金属氧化物的细胞毒性，从而得到具有高统计质量和可解释性的模型。基于该模型和先前发表的实验结果，我们推测了金属氧化物纳米颗粒对大肠杆菌细胞毒性的最可能机制。此外，描述符计算所需的信息与纳米颗粒的尺寸范围无关，消除了纳米颗粒的各种物理性质因不同尺寸范围而变化的一个重大问题。
