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Development, Validation, and Application of a Human Reproductive Toxicity Prediction Model Based on Adverse Outcome Pathway

不良结局途径 生殖毒性 适用范围 毒性 生物 不利影响 雄激素受体 雌激素受体 生殖成功 计算生物学 生物信息学 化学 毒理 医学 药理学 数量结构-活动关系 内科学 遗传学 环境卫生 人口 前列腺癌 癌症 乳腺癌
作者
Haoyue Tan,Jinqiu Wu,Rong Zhang,Chi Zhang,Wei Li,Qinchang Chen,Xiaowei Zhang,Hongxia Yu,Wei Shi
出处
期刊:Environmental Science & Technology [American Chemical Society]
卷期号:56 (17): 12391-12403 被引量:16
标识
DOI:10.1021/acs.est.2c02242
摘要

A growing number of environmental contaminants have been proved to have reproductive toxicity to males and females. However, the unclear toxicological mechanism of reproductive toxicants limits the development of virtual screening methods. By consolidating androgen (AR)-/estrogen receptors (ERs)-mediated adverse outcome pathways (AOPs) with more than 8000 chemical substances, we uncovered relationships between chemical features, a series of pathway-related effects, and reproductive apical outcomes─changes in sex organ weights. An AOP-based computational model named RepTox was developed and evaluated to predict and characterize chemicals' reproductive toxicity for males and females. Results showed that RepTox has three outstanding advantages. (I) Compared with the traditional models (37 and 81% accuracy, respectively), AOP significantly improved the predictive robustness of RepTox (96.3% accuracy). (II) Compared with the application domain (AD) of models based on small in vivo datasets, AOP expanded the ADs of RepTox by 1.65-fold for male and 3.77-fold for female, respectively. (III) RepTox implied that hydrophobicity, cyclopentanol substructure, and several topological indices (e.g., hydrogen-bond acceptors) were important, unbiased features associated with reproductive toxicants. Finally, RepTox was applied to the inventory of existing chemical substances of China and identified 2100 and 7281 potential toxicants to the male and female reproductive systems, respectively.
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