联合离体研究和硅模型ProTox-II用于调查主要用于化妆品的化学品的毒性

IF 2.8 4区 医学 Q2 TOXICOLOGY
Priyanka Banerjee, O. C. Ulker
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引用次数: 10

摘要

摘要关于的人类数据仍然稀少,质量和再现性各不相同。目前,离体实验和动物实验是预测皮肤致敏的最首选方法,已获得世界各地监管机构的批准。然而,不断需要和要求减少动物实验,并为动物试验提供替代方法的范围。在这项研究中,我们将已发表的计算工具(如ProTox II、SuperCYPsPred)的预测性能与从离体实验中获得的数据进行了比较。从回顾性分析的结果可以看出,计算预测与实验结果一致。这里使用的计算模型是基于分子结构和机器学习算法的生成模型,并且也可以应用于皮肤致敏的预测。除了预测毒性终点外,这些模型还可以更深入地了解化妆品中使用的化学物质的分子机制和不良反应途径。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Combinative ex vivo studies and in silico models ProTox-II for investigating the toxicity of chemicals used mainly in cosmetic products
Abstract Human data on remains sparse and of varying quality and reproducibility. Ex vivo experiments and animal experiments currently is the most preferred way to predict the skin sensitization approved by the regulatory agencies across the world. However, there is a constant need and demand to reduce animal experiments and provide the scope of alternative methods to animal testing. In this study, we have compared the predictive performance of the published computational tools such as ProTox-II, SuperCYPsPred with the data obtained from ex-vivo experiments. From the results of the retrospective analysis, it can be observed that the computational predictions are in agreement with the experimental results. The computational models used here are generative models based on molecular structures and machine learning algorithms and can be applied also for the prediction of skin sensitization. Besides prediction of the toxicity endpoints, the models can also provide deeper insights into the molecular mechanisms and adverse outcome pathways (AOPs) associated with the chemicals used in cosmetic products.
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来源期刊
自引率
3.10%
发文量
66
期刊介绍: Toxicology Mechanisms and Methods is a peer-reviewed journal whose aim is twofold. Firstly, the journal contains original research on subjects dealing with the mechanisms by which foreign chemicals cause toxic tissue injury. Chemical substances of interest include industrial compounds, environmental pollutants, hazardous wastes, drugs, pesticides, and chemical warfare agents. The scope of the journal spans from molecular and cellular mechanisms of action to the consideration of mechanistic evidence in establishing regulatory policy. Secondly, the journal addresses aspects of the development, validation, and application of new and existing laboratory methods, techniques, and equipment. A variety of research methods are discussed, including: In vivo studies with standard and alternative species In vitro studies and alternative methodologies Molecular, biochemical, and cellular techniques Pharmacokinetics and pharmacodynamics Mathematical modeling and computer programs Forensic analyses Risk assessment Data collection and analysis.
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