Topological Indices and QSPR Studies of Olfactory Thresholds of Aliphatic Alcohols
Feng Chang-jun · Fain kemikaru · 2006
In this article,4 structure descriptors,called distance connectivity index(G),substituent index(F),substituent position parameter(T) and hydroxyl-quarternary carbon atom index(Q),are developed based on the chemical topology and characteristics of the molecular structures of aliphatic alcohols.Among above parameters,G and T showed good structural selectivity for aliphatic alcohol molecules.A satisfactory quantitative structure-olfactory threshold relationship model is expressed as:pOL=2.365-1.281~1G+0.480Q+5.356×10~(-5)F-8.176×10~(-6)T+0.494X-0.00231P_4~3,where the number of samples(n) is 99,regression coefficient(R) is 0.886,X is the number of carbon atoms in alcohol molecule,and P_4 is the number of path 4.The calculated values are obtained in good agreement with experimental data by above model,better than relevant achievements in literatures.Furthermore,the model is examined to validate the model robustness with Jackknife method.It is concluded that the novel indices will be used widely in quantitative structure-activity relationship research.