Andreas M. Zissimos, Michael H. Abraham, Andreas Klamt, Frank Eckert and John Wood
Journal of Chemical Informatics and Computer Sciences, 42, 1320-1331 (2002).
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 characterises 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.