文献类型： 外文期刊

作者： Zhang, Rui ¹ ; Wu, Qiuxuan ¹ ; Qi, Xiaoyi ⁵ ; Wang, Xiaoxiang ² ; Zhang, Xuesheng ⁴ ; Song, Chao ⁷ ; Peng, Ying ⁹ ; Crump, Doug ¹⁰ ; Zhang, Xiaowei ¹¹ ;

作者机构： 1.Univ Jinan, Sch Water Conservancy & Environm, Jinan 250022, Peoples R China

2.Southern Univ Sci & Technol, Guangdong Prov Key Lab Soil & Groundwater Pollut, State Environm Protect Key Lab Integrated Surface, Sch Environm Sci & Engn, Shenzhen 518055, Peoples R China

3.Yuanshang Technol Co Ltd, Shenzhen 518126, Peoples R China

4.Anhui Univ, Sch Resources & Environm Engn, Hefei 230601, Peoples R China

5.Shandong Univ, Cheeloo Coll Med, Shandong Prov Hosp, Dept Gynecol, Jinan 250021, Peoples R China

6.Shandong First Med Univ, Shandong Prov Hosp, Dept Gynecol, Jinan 250021, Peoples R China

7.Chinese Acad Fishery Sci, Freshwater Fisheries Res Ctr, Wuxi 214081, Jiangsu, Peoples R China

8.Minist Agr, Lab Qual & Safety Risk Assessment Aquat Prod Envi, Wuxi 214081, Jiangsu, Peoples R China

9.Beijing Normal Univ, Res & Dev Ctr Watershed Environm Ecoengn, Zhuhai 519087, Peoples R China

10.Carleton Univ, Natl Wildlife Res Ctr, Environm & Climate Change Canada, Ecotoxicol & Wildlife Hlth Div, Ottawa, ON K1A 0H3, Canada

11.Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resources Reuse, Nanjing 210023, Peoples R China

关键词： polybrominated dibenzo-p-dioxins; polybrominated dibenzofurans; non-ortho polybrominated biphenyls; dioxin-like compounds; ecotoxicological risk assessment; random forest; mechanism-driven prediction model

期刊名称：ENVIRONMENTAL SCIENCE & TECHNOLOGY （ 影响因子：11.357； 五年影响因子：12.154 ）

ISSN： 0013-936X

年卷期： 2021 年 55 卷 23 期

页码：

收录情况： SCI

摘要： There is a paucity of experimental data regarding dioxin-like toxicity of polybrominated dibenzo-p-dioxins/dibenzofurans (PBDD/Fs) and non-ortho polybrominated biphenyls (PBBs). In this study, avian aryl hydrocarbon receptor 1 (AHR1)-luciferase reporter gene assays were used to determine their species-specific dioxin-like potencies (DLPs) and congener-specific interspecies relative sensitivities in birds. The results suggested that DLPs of the brominated congeners for chicken-like (Ile324_Ser380) species did not always follow World Health Organization toxicity equivalency factors of their chlorinated analogues. For ring-necked pheasant-like (Ile324_Ala380) and Japanese quail-like (Val324_Ala380) species, the difference in DLP for several congeners was 1 or even 2 orders of magnitude. Moreover, molecular docking and molecular dynamics simulation were performed to explore the interactions between the brominated congeners and AHR1-ligand-binding domain (LBD). The molecular mechanics energy (E-MM) between each congener and each individual amino acid (AA) residue in AHR1-LBD was calculated. These E-MM values could finely characterize the final conformation of species-specific AHR1-LBD for each brominated congener. Based on this, mechanism-driven generalized linear models were successfully built using machine learning algorithms and the spline approximation method, and these models could qualitatively predict the complex relationships between AHR1 conformations and DLPs or avian interspecies relative sensitivity to brominated dioxin-like compounds (DLCs). In addition, several AAs conserved among birds were found to potentially interact with species-specific AAs, thereby inducing species-specific interactions between AHR1 and brominated DLCs. The present study provides a novel strategy to facilitate the development of mechanism-driven computational prediction models for supporting safety assessment of DLCs, as well as a basis for the ecotoxicological risk assessment of brominated congeners in birds.