[1]李吉安,薛秀玲,卢桂宁.多溴联苯醚生物富集系数的定量结构-活性关系[J].华侨大学学报(自然科学版),2014,35(3):305-309.[doi:10.11830/ISSN.1000-5013.2014.03.0305]
　LI Ji-an,XUE Xiu-ling,LU Gui-ning.Quantitative Structure-Activity Relationships on Bioconcentration Factor of PBDEs[J].Journal of Huaqiao University(Natural Science),2014,35(3):305-309.[doi:10.11830/ISSN.1000-5013.2014.03.0305]
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多溴联苯醚生物富集系数的定量结构-活性关系()
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《华侨大学学报（自然科学版）》[ISSN:1000-5013/CN:35-1079/N]

卷:
第35卷
期数:
2014年第3期
页码:
305-309
栏目:
出版日期:
2014-05-16

文章信息/Info

Title:
Quantitative Structure-Activity Relationships on Bioconcentration Factor of PBDEs
文章编号:
1000-5013(2014)03-0305-05
作者:
李吉安1;  薛秀玲1;  卢桂宁2
1. 华侨大学 化工学院, 福建 厦门 361021;2. 华南理工大学 环境与能源学院, 广东 广州 510006
Author(s):
LI Ji-an1;  XUE Xiu-ling1;  LU Gui-ning2
1. College of Chemical Engineering, Huaqiao University, Xiamen 361021, China; 2. School of Environment and Energy, South China University of Technology, Guangzhou 510006, China
关键词:
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
Keywords:
polybrominated diphenyl ethers;  quantitative structure-activity relationship;  bioconcentration factor;  partial least squares
分类号:
O621.2
DOI:
10.11830/ISSN.1000-5013.2014.03.0305
文献标志码:
A
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(B
Abstract:
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 PBDEs 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 model had a high fitting precision and a good predicting ability. Furthermore, molecular total energy(ET)and electronic spatial extent(Re)both played important roles in the BCF of PBDEs, lower ET and larger Re had less BCF.

参考文献/References:

[1] HITES R A.Polybrominated diphenyl ethers in the environment and in people: Ameta-analysis of concentrations[J].Environ Sci Technol,2004,38(4):945-956.
[2] 刘艺凯,唐建辉,潘晓辉,等.环境中多溴联苯醚分析方法的研究进展[J].环境化学,2012,31(12):1908-1915.
[3] RAHMAN F,LANGFORD K H,SCRIMSHAW M D,et al.Polybrominated diphenyl ether(PBDE)flame retardants[J].Sci Total Environ,2001,275(1/2/3):1-17.
[4] CHEN J W,HARNER T,YANG P,et al.Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures[J].Chemosphere,2002,51(7):577-584.
[5] 王连生.有机污染化学[M].北京:高等教育出版社,2005:253-254.
[6] 陈景文.有机污染物定量结构-性质关系与定量结构-活性关系[M].大连:大连理工大学出版社,1999:1-8.
[7] 谷成刚,蒋新,颜冬云,等.二噁英结构与正辛醇-水分配系数相关性的密度泛函理论[J].环境科学学报,2008,28(1):185-191.
[8] 张幸川,杨郭英,王遵尧,等.密度泛函方法预测二噁英类化合物(PCDD/Fs)的正辛醇/水分配系数[J].环境科学学报,2007,27(1):257-266.
[9] RAMALINGAM M,RAMASAMI K,VENUVANALINGAM P,et al.Ab initio and DFT investigations of the mechanistic pathway of singlet bromocarbenes insertion into C-H bonds of methane and ethane[J].Lecture Notes in Computer Science,2007,4488(2):288-295.
[10] MEYLAN W M,HOWARD P H,BOETHLING R S,et al.Improved method for estimating bioconcentration/bioaccumulation factor from octanol/water partition coefficient[J].Environ Toxicol Chem,1999,18(4):664-672.
[11] LU Gui-ning,DANG Zhi,TAO Xue-qin,et al.Modeling and prediction of photolysis half-lives of polycyclic aromatic hydrocarbons in aerosols by quantumchemical descriptors[J].Science of the Total Environment,2007,373(1):289-296.
[12] HARRIE A J,COVERS H,KROP B.Partition constants of chlorinated dibenzofurans and dibenzo-p-dioxins[J].Chemosphere,1998,37(9):2139-2152.
[13] QIN Li-tang,LIU Shu-sheng,LIU Hai-ling.A new predictive model for the bioconcentration factors of polychlorinated biphenyls(PCBs)based on the molecular electronegativity distance vector(MEDV)[J].Chemosphere,2008,70(9):1577-1587.

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备注/Memo

备注/Memo:
收稿日期: 2013-10-18
通信作者: 薛秀玲(1975-),女,副教授,主要从事环境化学的研究.E-mail:xiulingxue@163.com.
基金项目: 国家自然科学基金资助项目(21207043, 21007017)
更新日期/Last Update: 2014-05-20