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The critical factors affecting typical organophosphate flame retardants to mimetic biomembrane: An integrated in vitro and in silico study

文献类型：期刊论文

作者Wang, XQ; Meng, XJ; Li, F; Ding, JW; Ji, CL; Wu, HF
刊名CHEMOSPHERE
出版日期2019-07
卷号226页码:159-165
关键词Organophosphate flame retardants (OPFRs) Quantitative structure-activity relationship (QSAR) Mimetic biomembrane Electrochemical impedance spectroscopy (EIS) Partial least squares (PLS)
ISSN号0045-6535
DOI10.1016/j.chemosphere.2019.03.130
产权排序[Wan, Xiaoqing ; Meng, Xiangjing ; Li, Fei ; Ding, Jiawang ; Ji, Chenglong ; Wu, Huifeng] Chinese Acad Sci, Shandong Key Lab Coastal Environm Proc, CAS Key Lab Coastal Environm Proc & Ecol Remediat, Yantai Inst Coastal Zone Res YIC,YICCAS, Yantai 264003, Peoples R China ; [Wu, Huifeng] Qingdao Natl Lab Marine Sci & Technol, Lab Marine Fisheries Sci & Food Prod Proc, Qingdao 266237, Shandong, Peoples R China ; [Wan, Xiaoqing ; Meng, Xiangjing] Univ Chinese Acad Sci, Beijing 100049, Peoples R China
文献子类Article
英文摘要Organophosphate flame retardants (OPFRs) have been reported to induce cytotoxicity in a structure-dependent manner. The toxic effects may be due to the damage of biomembrane integrity and/or the interference of membrane signal pathway. In this study, the damages of fifteen typical OPFRs (chlorinated phosphates, alkyl phosphates, aryl phosphates, and alkoxy phosphates) to mimetic biomembrane were determined by the electrochemical impedance spectroscopy (EIS). The molecular structure descriptors that characterized the action mechanisms were screened by stepwise regression. The six molecular descriptors (MATS7e, DLS_05, Mor19m, Mor22v, Mor12v and MATS8m) were screened to study the actions between OPFRs and mimetic biomembrane. A quantitative structure-activity relationship (QSAR) model was developed by the partial least squares (PLS) method. Statistical results indicated that the QSAR model had good robustness and mechanism interpretability. The distribution of atomic electronegativities (MATS7e) and atomic masses in three dimensional spaces (Mor19m) were the key factors influencing the actions between OPFRs and simulated biofilms. The compounds with strong electron-withdrawing property could invade the inner layer of membrane and destroy its integrity. High levels of steric hindrance could impair the damage capacity caused by electronegativity. Moreover, drug-like index (DLS_05), spatial structures of particle (Mor22v, Mor12v) and atomic masses (MATS8m) also affected the actions. The results revealed the mechanism of the actions of OPFRs with simulated biofilms and elucidated the key structural characteristics affecting the actions of OPFRs, which could provide theoretical basis for ecological risk assessment of OPFRs. (C) 2019 Published by Elsevier Ltd.
WOS关键词ENDOCRINE DISRUPTING CHEMICALS ; PREDICTING BINDING-AFFINITY ; MOLECULAR DOCKING ; QSAR ; MODEL ; PLASTICIZERS ; STABILITY
WOS研究方向Environmental Sciences
语种英语
WOS记录号WOS:000468709500018
资助机构National Natural Science Foundation of ChinaNational Natural Science Foundation of China [41530642, 21677173] ; Youth Innovation Promotion Association CAS [2017255, 2015169]
源URL[http://ir.yic.ac.cn/handle/133337/24914]  
专题烟台海岸带研究所_近岸生态与环境实验室
烟台海岸带研究所_中科院海岸带环境过程与生态修复重点实验室
作者单位1.Qingdao Natl Lab Marine Sci & Technol, Lab Marine Fisheries Sci & Food Prod Proc, Qingdao 266237, Shandong, Peoples R China;
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Shandong Key Lab Coastal Environm Proc, CAS Key Lab Coastal Environm Proc & Ecol Remediat, Yantai Inst Coastal Zone Res YIC,YICCAS, Yantai 264003, Peoples R China;
推荐引用方式
GB/T 7714		 Wang, XQ,Meng, XJ,Li, F,et al. The critical factors affecting typical organophosphate flame retardants to mimetic biomembrane: An integrated in vitro and in silico study[J]. CHEMOSPHERE,2019,226:159-165.
APA Wang, XQ,Meng, XJ,Li, F,Ding, JW,Ji, CL,&Wu, HF.(2019).The critical factors affecting typical organophosphate flame retardants to mimetic biomembrane: An integrated in vitro and in silico study.CHEMOSPHERE,226,159-165.
MLA Wang, XQ,et al."The critical factors affecting typical organophosphate flame retardants to mimetic biomembrane: An integrated in vitro and in silico study".CHEMOSPHERE 226(2019):159-165.

入库方式： OAI收割

来源：烟台海岸带研究所

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