Information Significance of Topological Indices

Modeling of octane numbers of oxygenated organic compounds by inverse function method

“…Furthermore, analysis of the informativity [15] of the obtained OTI demonstrated that primary selection of TE models produces a systematic error: models with the best sta tistical characteristics up to N = 6 inclusive do not dis tinguish between di n propyl and di n butyl ethers, which have similar TE values as compared with other compounds in the set (-70.15 and -70.14) but con siderably different ONs (93.2 and 90.2). The addition of a descriptor corresponding to di n butyl ether to the OTI with N = 4 after substitution into (3) A similar problem arises in the case of alcohols but no additional descriptors are required.…”