中文摘要：

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（BCF-NBr）优化后模型的相关系数R2Y（cum）为0.980,累积交叉有效性判别系数Q2cum为0.921,该模型具有较高的拟合精度和良好预测能力;分子总能量ET和电子运动空间广度Re对PBDEs的BCF有着重要制约作用;具有较低ET、较大Re的PBDEs呈现出较低的BCF.

英文摘要：

In this paper, the molecular structure of polybrominated diphenyl ethers （PBDEs） was optimized by using Gaussian 03 software at B3LYP/6-31G＊ level. Then the relationships between the bioconcentration factor （BCF） of PB- DEs and the molecular structure parameters were correlated by partial least squares （PLS）. The results showed that BCF combined with the number of bromine atoms on the benzene ring could better express the quantitative relationship between physicochemical properties and molecular structure of PBDEs. The correlation coefficients of fitting 2 （R2Y（cum）） and cross validation （Q2cum） of the optimized model log（BCF--NBr） were 0. 980 and 0. 921 respectively, which showed that the mod- el had a high fitting precision and a good predicting ability. Furthermore, molecular total energy （ET） and electronic spa- tial extent （Re） both played important roles in the BCF of PBDEs, lower ET and larger Ro had less BCF.