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Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach
Chemosphere ( IF 8.8 ) Pub Date : 2018-07-12 , DOI: 10.1016/j.chemosphere.2018.07.051
Supratik Kar , Shinjita Ghosh , Jerzy Leszczynski

Halogenated chemicals including perfluoroalkyl substances (PFASs) represent an emerging class of endocrine-disrupting pollutants for human populations across the globe. Distress related to their environmental fate and toxicity has initiated several research projects, but the amount of experimental data available for these pollutants is limited. The objective of this study is to assess the toxicity of potentially “safer” alternatives, in relation to their existing counterparts. Developmental toxicity data on zebrafish (Danio rerio) embryos of single and tertiary halogenated mixtures were modeled employing quantitative structure-toxicity relationship (QSTR) tool. The computed models are then employed for toxicity prediction of theoretically generated binary and tertiary mixtures (which have no experimental data) to check their possible threshold and mode of toxicity for future risk assessment. Further, for toxicity screening, we have prepared a huge external dataset consists of single (24), binary (276) and tertiary (2024) mixtures of PFASs. It was accomplished by combination method and predicted through developed models for interpretation of toxicity threats for individuals and mixtures along with identification of diverse range and combination of toxicity thresholds. We found that chemicals in mixtures displayed concentration addition of individual chemical suggesting a similar mode of toxic action and non-interaction of chemicals. Not only that, mixtures of halogenated compounds including PFASs showed less toxicity than their single counterparts and the obtained toxicity trend is: Single chemical > Binary mixture > Tertiary mixture.



中文翻译:

单一或混合卤化化学品?基于加权描述符方法的斑马鱼胚胎风险评估和发育毒性预测

包括全氟烷基物质(PFASs)在内的卤代化学品代表了全球范围内新兴的干扰内分泌的污染物。与环境命运和毒性有关的困扰已经启动了多个研究项目,但是可用于这些污染物的实验数据数量有限。这项研究的目的是相对于现有替代品,评估潜在“更安全”替代品的毒性。斑马鱼的发育毒性数据(Danio rerio)使用定量结构-毒性关系(QSTR)工具对单一和叔卤代混合物的胚进行建模。然后将计算的模型用于理论上生成的二元和三级混合物(没有实验数据)的毒性预测,以检查其可能的阈值和毒性模式,以用于将来的风险评估。此外,为了进行毒性筛选,我们准备了一个庞大的外部数据集,其中包含PFAS的单(24),二元(276)和三元(2024)混合物。它是通过组合方法完成的,并通过已开发的模型进行了预测,该模型可用于解释个体和混合物的毒性威胁以及鉴定各种范围和毒性阈值。我们发现混合物中的化学物质显示出单个化学物质的浓度增加,表明化学物质的毒性作用和非相互作用方式相似。不仅如此,包括PFAS在内的卤代化合物混合物显示出的毒性小于其单一对应物,并且所获得的毒性趋势为:单一化学物质>二元混合物>三级混合物。

更新日期:2018-07-12
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