华侨大学学报(自然科学版)
華僑大學學報(自然科學版)
화교대학학보(자연과학판)
JOURNAL OF HUAQIAO UNIVERSITY(NATURAL SCIENCE)
2014年
3期
305-309
,共5页
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
多溴聯苯醚%定量結構-活性關繫%生物富集繫數%偏最小二乘法
다추련분미%정량결구-활성관계%생물부집계수%편최소이승법
polybrominated diphenyl ethers%quantitative structure-activity relationship%bioconcentration factor%partial least squares
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(bioconcentra-tion 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.
在 B3LYP/6-31G*水平上,運用 Gaussian 03對多溴聯苯醚(polybrominated diphenyl ethers,PBDEs)分子進行結構優化.採用偏最小二乘法(partial least squares,PLS)對 PBDEs 的生物富集繫數(bioconcentra-tion factor,BCF)與分子結構參數進行關聯.結果錶明:BCF 結閤苯環上溴原子的取代箇數(NBr)可以較好地錶達 PBDEs 的理化性質與其分子結構間的定量關繫;log(BCF-NBr)優化後模型的相關繫數 R2Y(cum)為0.980,纍積交扠有效性判彆繫數 Q2cum 為0.921,該模型具有較高的擬閤精度和良好預測能力;分子總能量 ET 和電子運動空間廣度 Re 對 PBDEs 的 BCF 有著重要製約作用;具有較低 ET 、較大 Re 的 PBDEs 呈現齣較低的 BCF.
재 B3LYP/6-31G*수평상,운용 Gaussian 03대다추련분미(polybrominated diphenyl ethers,PBDEs)분자진행결구우화.채용편최소이승법(partial least squares,PLS)대 PBDEs 적생물부집계수(bioconcentra-tion factor,BCF)여분자결구삼수진행관련.결과표명:BCF 결합분배상추원자적취대개수(NBr)가이교호지표체 PBDEs 적이화성질여기분자결구간적정량관계;log(BCF-NBr)우화후모형적상관계수 R2Y(cum)위0.980,루적교차유효성판별계수 Q2cum 위0.921,해모형구유교고적의합정도화량호예측능력;분자총능량 ET 화전자운동공간엄도 Re 대 PBDEs 적 BCF 유착중요제약작용;구유교저 ET 、교대 Re 적 PBDEs 정현출교저적 BCF.
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 (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 nd larger Rehad less BCF.