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A novel molecular distance edge vector as applied to chemical modeling of quantitative structure-retention relationships: Various gas Chromatographic retention behaviors of polychlorinated dibenzofurans on different polarityvarying stationary phases

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Chinese Science Bulletin

Abstract

Based on the identical group as a pseudo atom instead of a typical atom, a novel modified molecular distanceedge (MDE) vector was developed in our laboratory to characterize chemical structure of polychlorinated dibenzofurans (PCDFs) congeners and/or isomers. Quantitative structure-retention relationships (QSRRs) between the new VMDE parameters and gas Chromatographic (GC) retention behavior of PCDFs were then generated by multiple linear regression (MLR) method for non-polar, moderately polar, and polar stationary phases. Four excellent models with high correlation coefficients, R=0.984-0.995, were proposed for non-polar columns (DB-5, SE-54, OV-101). For the moderately polar columns (OV-1701), the correlation coefficient of the developed good model is only 0.958. For the polar columns (SP-2300), the QSRR model is poor with R=0.884. Then cross validation with leave-one out of procedure (CV) is performed in high correlation with the non-polar (Rcv = 992-0.974) and weakly polar (Rcv=921) columns and in little correlation (Rcv=0.834) with the polar columns. These results show that the new vector is suitable for describing the retention behaviors of PCDFs on non-polar and moderately polar stationary phases and not for the various gas Chromatographie retention behaviors of PCDFs on the different polarity-varying stationary phases.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Key Laboratory of Biomedical Engineering of Chongqing Municipality and Center for Molecular Modeling and Drug Designing, Chongqing University, 400044, Chongqing, China

    Hong Deng, Ping Huang, Yinyu Hu, Nancy Ye & Zhiliang Li

  2. Key Laboratory of Biomechanical Engineering of Education Ministry, Department of Chemical Biology and Molecular Toxicology, Institute of Biomedical Engineering, Chongqing University, 400044, Chongqing, China

    Hong Deng, Ping Huang & Zhiliang Li

Authors
  1. Hong Deng
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  2. Ping Huang
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  3. Yinyu Hu
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  4. Nancy Ye
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  5. Zhiliang Li
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Correspondence to Zhiliang Li.

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Deng, H., Huang, P., Hu, Y. et al. A novel molecular distance edge vector as applied to chemical modeling of quantitative structure-retention relationships: Various gas Chromatographic retention behaviors of polychlorinated dibenzofurans on different polarityvarying stationary phases. Chin.Sci.Bull. 50, 1683–1687 (2005). https://doi.org/10.1360/982004-252

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  • DOI: https://doi.org/10.1360/982004-252

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