The Study Of Quantitative Structure Retention Relationship Of Compounds

Quantitative structure-retention relationship(QSRR)of compounds is an impotant topic in chromatographic basis study.It relate chromatographic retention data of analyte with its molecular structure.QSRR has significant meaning in many way.It can give information on the relation between molecular structure parameters and chromatographic retention mechanism.It can also help us to predict chromatographic retention data and to select the condition of separate.Nowadays QSRR is more and more recognized by the chromatographic experts.This paper begins with selecting structure parameters which have specific chemical meaning as molecular descriptors,and then using statistical method,such as multiple linear regression(MLR)and genetic function approximation(GFA),to develop QSRR models.The compounds studied in this paper contain O-,N-,Sgroups. The results indicate that the QSRR models developed are very satisfactory. The major work is described as follows:(1)QSRR models for the gas chromatographic retention indices of alkyl pyridines on two different polarity stationary phases(SE-30 and PEG-351)have been developed. By using genetic function approximation method,we obtained empirical equations with high correlation(R²₁ =0.990,R²₂=0.989).RIpre came from QSRR equation was close to RIref came from reference.Then nitryl-benzoic esters were studied. QSRR models for the gas chromatographic retention indices of nitryl-benzoic esters on two different polarity stationary phases(SE-30 and OV-351)have been developed by using multiple linear regression method.Empirical equation with high correlation(R₁=0.9975,R₂=0.9910)was obtained.Use leave-one-out method to prove the stability of models.(2)Choosing alkylphenols and saturated ester as object,QSRR of compounds contained O- were studied.By using genetic function approximation method,we obtained QSRR functions of alkylphenols with high correlation(R²=0.972).Then the retention indices of saturated ester on four different polarity stationary phases(SE-30. DC-710,XE-60,Silar 5CP)was studied.QSRR equations were respectively built with multiple linear regression method and genetic function approximation method.QSRR equations were both good.But by contrast the two method,we found that genetic function approximation method fit to this series of compounds and the equations built by genetic function approximation method were better.The statistical result came from multiple linear regression method was:R₁=0.9969,R₂=0.9947,R₃=0.9959, R₄=0.9935.The result came from genetic function approximation method was: R²₁=0.9994,R²₂=0.9972,R²₃=0.9985,R²₄=0.9974.They were all considered as high correlation.(3)QSRR models for the gas chromatographic retention indices of sulfur ether on four different polarity stationary phases(Apiezon M,OV-17,Triton X-305,PEG-1000) were developed.The equations were built with multiple linear regression method. Empirical equation with high correlation(R₁=0.9984,R₂=0.9982,R₃=0.9940, R₄=0.9911)was obtained.Then use leave-one-out method to prove the stability of models.By studying the compounds contained O-,N-,S- groups,QSRR models with high correlation were obtained.So the feasibility of QSRR method can be proved. QSRR models can be used to predict the chromatographic retention datas and to select the best separation conditions.It can help us save time of experiment and reduce the blindness in the experiment.