Structural Characterization and Retention Time Simulation of Allergenic Fragrances
李建凤;廖立敏
a (College of Chemistry and Chemical Engineering, Neijiang Normal University, Neijiang 641100, China)
b (Key Laboratory of Fruit Waste Treatment and Resource Recycling, Neijiang 641100, China)
Structural Characterization and Retention Time Simulation of Allergenic Fragrances
LI Jian-Feng;LIAO Li-Min
a (College of Chemistry and Chemical Engineering, Neijiang Normal University, Neijiang 641100, China)
b (Key Laboratory of Fruit Waste Treatment and Resource Recycling, Neijiang 641100, China)
摘要By classifying non-hydrogen atoms of organic compounds, parametric dyeing, and establishing the relationship between non-hydrogen atoms, new structure descriptors were obtained. The structures of 48 common allergenic fragrance organic compounds were parametrically characterized. The multiple linear regression (MLR) and partial least-squares regression (PLS) methods were used to build two models of relationship between the compound structure and chromatographic retention time. The stability of the models was evaluated by the "leave-one-out" cross test, and the predictive ability of the models was tested using an external sample set. The correlation coefficients (R2) of the two models are 0.9791 and 0.9744, those (RCV2) of the cross test are 0.8542 and 0.7464, and those (Rtest2) of the external prediction are 0.9802 and 0.9367, indicating that the models built have good fitting ability, stability and external forecasting capabilities. The structural factors affecting the chromatographic retention time of the compounds were analyzed. The results show that the compound with more secondary carbon atoms may have larger chromatographic retention time (tR) value. This paper has certain reference value for the study on the relationship between the structures and properties of allergenic fragrance organic compounds.
Abstract：By classifying non-hydrogen atoms of organic compounds, parametric dyeing, and establishing the relationship between non-hydrogen atoms, new structure descriptors were obtained. The structures of 48 common allergenic fragrance organic compounds were parametrically characterized. The multiple linear regression (MLR) and partial least-squares regression (PLS) methods were used to build two models of relationship between the compound structure and chromatographic retention time. The stability of the models was evaluated by the "leave-one-out" cross test, and the predictive ability of the models was tested using an external sample set. The correlation coefficients (R2) of the two models are 0.9791 and 0.9744, those (RCV2) of the cross test are 0.8542 and 0.7464, and those (Rtest2) of the external prediction are 0.9802 and 0.9367, indicating that the models built have good fitting ability, stability and external forecasting capabilities. The structural factors affecting the chromatographic retention time of the compounds were analyzed. The results show that the compound with more secondary carbon atoms may have larger chromatographic retention time (tR) value. This paper has certain reference value for the study on the relationship between the structures and properties of allergenic fragrance organic compounds.
李建凤;廖立敏. Structural Characterization and Retention Time Simulation of Allergenic Fragrances[J]. 结构化学, 2020, 39(10): 1753-1762.
LI Jian-Feng;LIAO Li-Min. Structural Characterization and Retention Time Simulation of Allergenic Fragrances. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(10): 1753-1762.
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2020, Vol. 39 
