Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles
Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles
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DOI：
10.1038/nnano.2011.10
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发表时间：
2011-03-01
影响因子：
38.3
通讯作者：
Leszczynski, Jerzy
中科院分区：
文献类型：
--
作者：
Puzyn, Tomasz;Rasulev, Bakhtiyor;Leszczynski, Jerzy
预计工程纳米颗粒的数量和种类将在未来几年内迅速增加（1），并且需要新的方法来快速测试这些材料的潜在毒性（2）。由于化学品安全性的实验评估是昂贵和耗时的，计算方法已被发现是预测新纳米材料的潜在毒性和环境影响的有效替代品。在这里，我们表明，定量构效关系（QSAR）方法通常用于预测化合物的理化性质，可以应用于预测各种金属氧化物的毒性。基于实验测试，我们已经开发了一个模型来描述17种不同类型的金属氧化物纳米颗粒对细菌大肠杆菌的细胞毒性。该模型可靠地预测了所有考虑的化合物的毒性，该方法有望为未来安全纳米材料的设计提供指导。
It is expected that the number and variety of engineered nanoparticles will increase rapidly over the next few years(1), and there is a need for new methods to quickly test the potential toxicity of these materials(2). Because experimental evaluation of the safety of chemicals is expensive and time-consuming, computational methods have been found to be efficient alternatives for predicting the potential toxicity and environmental impact of new nanomaterials before mass production. Here, we show that the quantitative structure-activity relationship (QSAR) method commonly used to predict the physicochemical properties of chemical compounds can be applied to predict the toxicity of various metal oxides. Based on experimental testing, we have developed a model to describe the cytotoxicity of 17 different types of metal oxide nanoparticles to bacteria Escherichia coli. The model reliably predicts the toxicity of all considered compounds, and the methodology is expected to provide guidance for the future design of safe nanomaterials.