[1]吴志渊,薛秀玲,邱其俊.多溴联苯醚气相色谱相对保留时间的定量结构-活性关系[J].华侨大学学报(自然科学版),2015,36(2):190-198.[doi:10.11830/ISSN.1000-5013.2015.02.0190]
　WU Zhi-yuan,XUE Xiu-ling,QIU Qi-jun.Quantitative Structure-Activity Relationships on Gas Chromatographic Relative Retention Time of Polybrominated Diphenyl Ethers[J].Journal of Huaqiao University(Natural Science),2015,36(2):190-198.[doi:10.11830/ISSN.1000-5013.2015.02.0190]
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多溴联苯醚气相色谱相对保留时间的定量结构-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36卷
期数:
2015年第2期
页码:
190-198
栏目:
出版日期:
2015-03-20

文章信息/Info

Title:
Quantitative Structure-Activity Relationships on Gas Chromatographic Relative Retention Time of Polybrominated Diphenyl Ethers
文章编号:
1000-5013(2015)02-0190-09
作者:
吴志渊;  薛秀玲;  邱其俊
华侨大学 化工学院, 福建 厦门 361021
Author(s):
WU Zhi-yuan;  XUE Xiu-ling;  QIU Qi-jun
College of Chemical Engineering, Huaqiao University, Xiamen 361021, China
关键词:
多溴联苯醚;  定量构效关系;  相对色谱保留时间;  偏最小二乘法
Keywords:
polybrominated diphenyl ethers;  quantitative structure-activity relationship;  relative retention time;  partial least square
分类号:
O621.2
DOI:
10.11830/ISSN.1000-5013.2015.02.0190
文献标志码:
A
摘要:
运用Gaussian 03W对209种多溴联苯醚(PBDEs)在B3LYP/6-31G*水平上进行结构优化.应用偏最小二乘法(PLS)建立PBDEs的相对色谱保留时间(RRT)与分子结构参数的定量结构与活性关系(QSAR)模型,并对83种未知的PBDEs的RRT进行预测.实验结果表明:模型的累计交叉有效判别系数Q2cum为0.931,拟合相关系数平方R2Y(cum)为0.960,预测值与实验值的残差范围为-0.083~0.168,模型具有较强的预测性;分子总能量、次低占有轨道能量、电子空间广度、最低空轨道能量等量子化学参数对模型的贡献较大,其变量投影性指标值(VIP)分别为1.858,1.741,1.719,1.712.
Abstract:
In this paper, the molecular structure of all 209 polybrominated diphenyl ethers(PBDEs)was optimized by using Gaussian 03W software at the B3LYP/6-31G* level. Then quantitative structure-activity relationship(QSAR)between relative retention time(RRT)of PBDEs and the molecular structure parameters were correlated by partial least squares(PLS). The RRT of the 83 unknown PBDEs was also predicted. The results showed that the cross validation(Q2cum)and correlation coefficient of fitting(R2Y(cum))of the optimized model RRT were 0.931 and 0.960 respectively. Residual range of predicted and experimental values was between -0.083 to 0.168, which indicates that the model has a strong predictive ability. Furthermore, there existed high correlation between molecular total energy, next lowest unoccupied molecular orbital, electronic spatial extent, lowest unoccupied molecular orbital and RRT of PBDEs, and their variable importance in projection(VIP)was 1.858, 1.741, 1.719 and 1.712 respectively, which took greater contribution to the model.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期: 2014-07-25
通信作者: 薛秀玲(1975-),女,副教授,博士,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)
更新日期/Last Update: 2015-03-20