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多溴联苯醚生物富集系数的定量结构-活性关系

DOI: 10.11830/ISSN.1000-5013.2014.03.0305

Keywords: 多溴联苯醚, 定量结构-活性关系, 生物富集系数, 偏最小二乘法

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Abstract:

在B3LYP/6-31G*水平上,运用Gaussian 03对多溴联苯醚(polybrominated diphenyl ethers,PBDEs)分子进行结构优化.采用偏最小二乘法(partial least squares,PLS)对PBDEs的生物富集系数(bioconcentration factor,BCF)与分子结构参数进行关联.结果表明:BCF结合苯环上溴原子的取代个数(NBr)可以较好地表达PBDEs的理化性质与其分子结构间的定量关系;log(B

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