Development of quantitative structure gas chromatographic relative retention time models on seven stationary phases for 209 polybrominated diphenyl ether congeners
文献类型：期刊论文
| 作者 | Wang, YW; Li, A; Liu, HX; Zhang, QH; Ma, WP; Song, WL; Jiang, GB |
| 刊名 | JOURNAL OF CHROMATOGRAPHY A
 |
| 出版日期 | 2006 |
| 卷号 | 1103期号:2页码:314-328 |
| 关键词 | polybrominated diphenyl ethers quantitative structure retention relationships prediction gas chromatography relative retention time stationary phases |
| 英文摘要 | Quantitative structure retention relationships (QSRRs) were developed to predict the gas chromatographic (GC) relative retention times (RRTs) for 209 polybrominated diphenyl ether (PBDE) congeners using the heuristic method included in the computer software Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA). A total of 445 constitutional, topological, geometrical, electrostatic, and semi-empirical quantum chemical descriptors were derived for all PBDEs. Using experimental RRT data for 126 PBDE congeners from the literature, predictive regression models were built for seven individual GC capillary columns differing in stationary phases. Each model includes four descriptors which included Wiener index, Randic index, polarity parameter, etc., selected by CODESSA. High predictability was obtained. High multiple correlation coefficients R-2 indicated that > 98.5% (except for stationary phase CP-Sil 19) of the total variation in the predicted RRTs is explained by the fitted models. The models were subsequently used to predict the RRTs of the remaining 83 PBDE congeners on seven different stationary phases. The statistical results show that, compared with others, DB-XLB column not only produces the least number of peak overlaps but also results in shorter retention times. (c) 2005 Elsevier B.V. All rights reserved. |
| WOS记录号 | WOS:000234879600017 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/22865]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Wang, YW,Li, A,Liu, HX,et al. Development of quantitative structure gas chromatographic relative retention time models on seven stationary phases for 209 polybrominated diphenyl ether congeners[J]. JOURNAL OF CHROMATOGRAPHY A,2006,1103(2):314-328. |
| APA | Wang, YW.,Li, A.,Liu, HX.,Zhang, QH.,Ma, WP.,...&Jiang, GB.(2006).Development of quantitative structure gas chromatographic relative retention time models on seven stationary phases for 209 polybrominated diphenyl ether congeners.JOURNAL OF CHROMATOGRAPHY A,1103(2),314-328. |
| MLA | Wang, YW,et al."Development of quantitative structure gas chromatographic relative retention time models on seven stationary phases for 209 polybrominated diphenyl ether congeners".JOURNAL OF CHROMATOGRAPHY A 1103.2(2006):314-328. |
入库方式： OAI收割
来源：生态环境研究中心
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