Original scientific paper

https://doi.org/10.5562/cca1666

Bond Additive Modeling 4. QSPR and QSAR Studies of the Variable Adriatic Indices

Damir Vukičević ; Faculty of Natural Sciences and Mathematics, University of Split, Nikole Tesle 12, HR-21000 Split, Croatia

Abstract

In this paper we analyze the set of the variable Adriatic indices. We show that three of these indices show very good predictive properties. Namely, the inverse sum -1.95-deg index is well correlated with the standard enthalpy of formation of octane isomers (R2 = 0.75), the inverse sum 0.43-lodeg index
is well correlated with the total surface area of octane isomers (R2 = 0.92) and the sum 0.37-exdeg index
is well correlated with the octanol-water partition coefficient (R2 = 0.99). (doi: 10.5562/cca1666)

Keywords

molecular descriptor; molecular index; QSAR; QSPR; algorithm

Hrčak ID:

69703

URI

https://hrcak.srce.hr/69703

Publication date:

30.5.2011.

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