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A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt.

Zissimos, AM; Abraham, MH; Klamt, A; Eckert, F; Wood, J; (2002) A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt. J Chem Inf Comput Sci , 42 (6) 1320 - 1331.

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Abstract

Two sets of molecular descriptors, the five experimental Abraham, and the five COSMOments of Klamt's COSMO-RS, have been compared for a data set of 470 compounds. Both sets are considered as almost complete sets of LFER. The two sets of descriptors are shown to exhibit a large overlap as far as their chemical content. The chemical information however is distributed differently in each set with the Abraham set incorporating extra information in the excess molar refraction descriptor E. Regression equations have been constructed to predict the experimental Abraham descriptors from theoretically calculated COSMOments. The chemical interpretation of these equations is however difficult because of the lack of clustering which characterizes the distribution of chemical information through the two sets of descriptors. The predictability of the regression equations is tested successfully using a reasonably large set of data, and the method is compared to recent attempts to calculate the Abraham descriptors from various theoretical bases.

Type: Article
Title: A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt.
Location: United States
Language: English
UCL classification: UCL > School of Life and Medical Sciences > Faculty of Population Health Sciences > Institute of Epidemiology and Health Care > Primary Care and Population Health
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/29678
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