Citation: Lin Zhihua , Xu Jianghe , Liu Shushen , Li Zhiliang . Estimation and Prediction of Gas Chromatography Retention Index for Polycyclic Aromatic Hydrocarbons. Chinese Journal of Analytical Chemistry, 2001, 29(8): 885-889. [复制]
Estimation and Prediction of Gas Chromatography Retention Index for Polycyclic Aromatic Hydrocarbons
Based on bond conjugating relationship between two atoms,the carbon atoms are classified in four types in all polycyclic aromatic hydrocarbons (PAHs).Then a novel molecular distance-edge vector is defined and calculated for the polycyclic aromatic hydrocarbons based on the molecular interaction theory.It is found that there is a good linear relationship between the molecular distance-edge vector (VMDE) and the gas chromatography retention index for PAHs,and the molecular modeling equation for the quantitative structure-retention relationship can be expressed as RI=a+bVMDE,where the number of samples n is 94,regression coefficient (r) is 0.9946,root mean square (RMS) is 8.15.Then the leave-one-out cross validation is performed with good results being r=0.9928,RMS=9.35.All these regression results show that the new parameter VMDE has good rationality and efficiency,and the molecular distance-edge vector will be used widely in quantitative structure-activity relationship research.