Wang, XQ
; Meng, XJ; Li, F; Ding, JW; Ji, CL; Wu, HF发表期刊CHEMOSPHERE
ISSN0045-6535
2019-07
卷号226页码:159-165
关键词Organophosphate flame retardants (OPFRs)Quantitative structure-activity relationship (QSAR)Mimetic biomembraneElectrochemical impedance spectroscopy (EIS)Partial least squares (PLS)
研究领域Environmental Sciences
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
通讯作者Li, Fei(fli@yic.ac.cn)
作者部门海岸带环境过程实验室
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.
文章类型Article
资助机构National Natural Science Foundation of ChinaNational Natural Science Foundation of China [41530642, 21677173]; Youth Innovation Promotion Association CAS [2017255, 2015169]
收录类别SCI
语种英语
关键词[WOS]ENDOCRINE DISRUPTING CHEMICALS; PREDICTING BINDING-AFFINITY; MOLECULAR DOCKING; QSAR; MODEL; PLASTICIZERS; STABILITY
研究领域[WOS]Environmental Sciences
WOS记录号WOS:000468709500018
引用统计被引频次：5[WOS][WOS记录][WOS相关记录]
文献类型期刊论文
条目标识符http://ir.yic.ac.cnhttp://ir.yic.ac.cn/handle/133337/24914
专题中科院海岸带环境过程与生态修复重点实验室_海岸带环境过程实验室
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.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;
2.Qingdao Natl Lab Marine Sci & Technol, Lab Marine Fisheries Sci & Food Prod Proc, Qingdao 266237, Shandong, Peoples R China;
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714Wang, 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.
APAWang, 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.
MLAWang, 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.
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