Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners
文献类型：期刊论文
| 作者 | Wang, Yawei; Zhao, Chunyan; Ma, Weiping; Liu, Hanxia; Wang, Thanh; Jiang, Guibin |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2006 |
| 卷号 | 64期号:4页码:515-524 |
| 关键词 | polybrominated diphenyl ethers quantitative structure activity relationships prediction principal component analysis |
| 英文摘要 | Levels of Polybrominated diphenyl ether (PBDEs) are increasing in the environment due to their use as flame retardants. The similarities of structure to polychlorinated biphenyl (PCB) congeners suggest that they may share similar toxicological properties, such as hepatic enzyme induction. In this work, quantitative structure-activity relationship (QSAR) models were constructed based on 406 descriptors for the logarithm of toxicology index (aryl hydrocarbon receptor relative binding affinities, AhR, I) of 18 PBDE congeners. The method used for building model is the Heuristic method, which is included in comprehensive descriptors for structural and statistical analysis (CODESSA) software. The best regression model involved four descriptors, which were related to the conformational changes, atomic reactivity, molecular electrostatic field, and non-uniformity of mass distribution in a molecule of PBDEs, etc. The high square of the correlation coefficient R-2(0.903) showed the model was satisfactory. (c) 2005 Elsevier Ltd. All rights reserved. |
| WOS记录号 | WOS:000239381800001 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/22918]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Wang, Yawei,Zhao, Chunyan,Ma, Weiping,et al. Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners[J]. CHEMOSPHERE,2006,64(4):515-524. |
| APA | Wang, Yawei,Zhao, Chunyan,Ma, Weiping,Liu, Hanxia,Wang, Thanh,&Jiang, Guibin.(2006).Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners.CHEMOSPHERE,64(4),515-524. |
| MLA | Wang, Yawei,et al."Quantitative structure-activity relationship for prediction of the toxicity of polybrominated diphenyl ether (PBDE) congeners".CHEMOSPHERE 64.4(2006):515-524. |
入库方式： OAI收割
来源：生态环境研究中心
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