Toxicological interactions of cosmetic and personal care additives mixtures: An update based on measurement and simulation

IF 7.7 2区 环境科学与生态学 Q1 ENVIRONMENTAL SCIENCES
Yu-Ting Yang, Zi-Yi Zheng, Xing-Peng Wei, Yuan Meng, Jing-Xuan Zhou, Si-Yu Li, Wang-Bo Yuan, Hong-Gang Ni
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Abstract

The toxicity of chemical mixtures may be misestimated, as the assessment of individual chemicals may not adequately reflect their combined toxic effects. However, numerous combinations of chemicals and various interactions make it impossible to measure all possible mixtures. Computational toxicology can help to mitigate this issue, particularly with new methodologies that rely upon alternatives to animal testing. For cosmetic and personal care additives (CPCAs), the ever-increasing of consumption has triggered their complex co-existence in the aquatic environment. To assess their ecological risks, CPCAs experimentally mix at realistic low concentrations with multi-components and different combinations needs to be examined firstly. In this study, toxicity and interactions of multi-component CPCAs mixtures were analyzed taking Daphnia magna as model organism. Also, the contributions of components to the mixture toxicity at different effect levels were discussed. Apparently, the mixture toxicity is closely related to components proportion and impacted by dilution effect. Different forms of combined toxic effects occur in different effect levels. The more components, the less interactions, and the combined toxic effect tends to be additive. Then, Quantitative Structure-Activity Relationship (QSAR) models were developed and evaluated to predict the aquatic toxicity of CPCAs mixtures at various effect levels. The model performance at the median effect level is the best. The descriptors associated most to the toxicity response of CPCA multi-component mixtures are autocorrelation and radial distribution function (RDF), which provide structural information about the spatial distribution of electronic properties and atomic mass.

Abstract Image

化妆品和个人护理添加剂混合物的毒理学相互作用:基于测量和模拟的更新。
化学混合物的毒性可能被错误估计,因为对个别化学品的评估可能不能充分反映它们的综合毒性作用。然而,化学物质的多种组合和各种相互作用使得不可能测量所有可能的混合物。计算毒理学可以帮助缓解这一问题,特别是依靠替代动物试验的新方法。对于化妆品和个人护理添加剂(CPCAs),其消费量的不断增长引发了它们在水生环境中的复杂共存。为了评估其生态风险,首先需要进行实际低浓度、多组分、不同组合的CPCAs实验混合研究。本研究以大水蚤为模式生物,分析了多组分CPCAs混合物的毒性和相互作用。并讨论了不同效应水平下各组分对混合物毒性的贡献。显然,混合物毒性与组分比例密切相关,并受稀释效应的影响。不同形式的综合毒性作用发生在不同的效应水平上。成分越多,相互作用越少,综合毒性效应趋于加性。建立定量构效关系(Quantitative Structure-Activity Relationship, QSAR)模型,预测CPCAs混合物在不同效应水平下的水生毒性。模型在中位数效应水平上的性能最好。与CPCA多组分混合物毒性反应最相关的描述符是自相关和径向分布函数(RDF),它们提供了电子性质和原子质量的空间分布的结构信息。
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来源期刊
Environmental Research
Environmental Research 环境科学-公共卫生、环境卫生与职业卫生
CiteScore
12.60
自引率
8.40%
发文量
2480
审稿时长
4.7 months
期刊介绍: The Environmental Research journal presents a broad range of interdisciplinary research, focused on addressing worldwide environmental concerns and featuring innovative findings. Our publication strives to explore relevant anthropogenic issues across various environmental sectors, showcasing practical applications in real-life settings.
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