Chinese Science Bulletin

, Volume 54, Issue 24, pp 4644–4650 | Cite as

Quantitative structure-retention relationship for polychlorinated dibenzofurans based on molecular interaction field analysis

Articles / Analytical Chemistry
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Abstract

A new quantitative structure-retention relationship (QSRR) model is developed for polychlorinated dibenzofurans (PCDFs) based on molecular interaction field (MIF) analysis. The MIF of all 135 PCDFs is calculated using DRY, C1= and C3 probe, characterizing the hydrophobic and steric interaction between PCDFs and different groups of stationary phase. Then QSRR model is constructed by multiblock partial least squares (MBPLS), and the significance of each block is evaluated by the block importance in the prediction (BIP) method. The model used for prediction is statistically significant, with calibration and cross-validation correlation coefficients 0.9990 and 0.9980 respectively, and relative error less than 1.0%. The results of MBPLS and BIP show that the steric properties have dominant influence on the retention behavior of PCDFs, and then the hydrophobic effects.

Keywords

polychlorinated dibenzofurans molecular interaction field quantitative structure-retention relationship retention index 
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Copyright information

© Science in China Press and Springer Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.Key Laboratory of Subtropical Agriculture and Environment, Ministry of Agriculture, College of Resources and EnvironmentHuazhong Agricultural UniversityWuhanChina

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