Wang Yawei, Zhao Chunyan, Ma Weiping, Liu Hanxia, Wang Thanh, Jiang Guibin
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China.
Chemosphere. 2006 Jul;64(4):515-24. doi: 10.1016/j.chemosphere.2005.11.061. Epub 2006 Jan 9.
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.
由于多溴二苯醚（PBDEs）被用作阻燃剂，其在环境中的含量正在增加。其结构与多氯联苯（PCB）同系物相似，这表明它们可能具有相似的毒理学特性，如肝酶诱导作用。在这项工作中，基于18种PBDE同系物的毒理学指数（芳烃受体相对结合亲和力，AhR，I）对数的406个描述符构建了定量构效关系（QSAR）模型。构建模型所使用的方法是启发式方法，该方法包含在用于结构和统计分析的综合描述符（CODESSA）软件中。最佳回归模型涉及四个描述符，它们与PBDEs分子中的构象变化、原子反应性、分子静电场和质量分布不均匀性等有关。相关系数R²的高值（0.903）表明该模型令人满意。
