Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy.
Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy.
Sci Total Environ. 2020 Oct 1;737:139720. doi: 10.1016/j.scitotenv.2020.139720. Epub 2020 May 27.
Nanomaterials become significant component of economics. Consequently, nanomaterials become object of environmental sciences. There is a traditional list of endpoints which are indicators of the ecological risk. Mutagenicity is one of important component in this list. The quasi-SMILES approach, that in contrast to majority of work dedicated to modelling behaviour of nanomaterials gives possibility to consider experimental conditions as well as other circumstances which can impact the behaviour of nanomaterials is suggested. This is carried out via so-called quasi-SMILES. The quasi-SMILES is a line on of codes that contains all the above available eclectic data. Modelling process aimed to build up a model involves Correlation Intensity Index (CII) that is a new criterion of predictive potential of models. The scheme of calculation of CII is described in this work in the first time. The applying of CII together with Index of Ideality Correlation (IIC) in modelling of mutagenicity of silver nanoparticles by the Monte Carlo method using the CORAL software (http://www.insilico.eu/coral) indicates that application of the CII improves the predictive potential of these models for three random splits into the training set (75%) and validation set (25%).
纳米材料成为经济的重要组成部分。因此，纳米材料成为环境科学的研究对象。传统的终点列表是生态风险的指标。致突变性是该列表中的重要组成部分之一。与大多数致力于模拟纳米材料行为的工作相反，建议采用准 SMILES 方法，该方法可以考虑实验条件以及其他可能影响纳米材料行为的情况。这是通过所谓的准 SMILES 来实现的。准 SMILES 是一行代码，其中包含所有上述可用的电化学数据。建模过程旨在建立一个模型，涉及相关强度指数（CII），这是模型预测潜力的新标准。本工作首次描述了 CII 的计算方案。在使用 CORAL 软件（http://www.insilico.eu/coral）通过蒙特卡罗方法对银纳米颗粒的致突变性进行建模时，将 CII 与理想相关指数（IIC）一起应用，表明 CII 的应用提高了这些模型在三个随机分为训练集（75%）和验证集（25%）的预测能力。
