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双类似物对胚胎毒性的临界结构,通过计算方法确定

Pingping Wang¹, Pu Xia², Shixiang Gao³

¹Department of Human Microbiome, School and Hospital of Stomatology, Cheeloo College of Medicine, Shandong Key Laboratory of Oral Tissue Regeneration & Shandong Engineering Research Center of Dental Materials and Oral Tissue Regeneration & Shandong Provincial Clinical Research Center for Oral Diseases, Shandong University, Jinan 250012, China.

Environmental science & technology

|January 10, 2025

概括

使用omics和计算毒理学确定了更安全的双 (BP) 替代品. 特定的化学结构与斑马鱼的胚胎毒性降低和行为变化有关.

科学领域:

绿色化学绿色化学
毒理学毒理学毒理学
计算生物学计算生物学

背景情况:

双 (BP) 被广泛使用,但对其毒性的担忧促使人们寻找更安全的替代品.
鉴定决定BP模拟毒性的结构特征与传统方法具有挑战性.
现有的方法很难确定导致显著毒性变化的微小结构变异.

研究的目的:

使用奥米克和计算毒理学识别与双相应物诱导的胚胎毒性相关的化学特征.
为设计比斯醇更安全的化学替代品提供见解.
探索BP类似物的结构毒性关系.

主要方法:

斑马鱼胚胎急性毒性和行为测定对17种双相似物进行了测试.
进行了度依赖转录组分析.
使用计算毒理学和化学结构分析来确定关键特征.

主要成果:

BPE,BPF,BPP,BPBP和BPS显示胚胎死亡率低于BPA.
在相关度下,八种BP类似物诱导过活.
连接环的疏水细分 (例如",链:alkaneBranch_neopentyl_C5") 和元位置疏水组与增加的胚胎死亡率有关.
一个物理化学特征"3DACorr_TotChg_3"<0.11被确定为通过扰乱神经发育途径来预测过度活性的预测因素.

结论:

结合数据驱动型分析和基于机制的分析的综合战略可以确定更安全的化学替代品.
双相似物的特定结构特征可以与不同的毒理结果相关联,包括胚胎死亡率和行为障碍.
这项研究为设计具有减少环境和健康风险的双替代品提供了一条途径.

关键词:

双醇类似物双醇类似物化学结构化学结构对于胚胎有毒性神经发育毒性的毒性斑马鱼的转录基因组

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