These compounds are widely used in industry as solvents and occur frequently as intermediates. Therefore it is essential to get an overview over the toxic potential of all isomers.
In [32] LD
control values were determined by administering
the chemicals to mice pretreated with olive oil alone. In this study, the
hydrophobicity coefficient was
used as a prediction tool for LD
, while in
[28] a quadratic correlation with the CIC (see eq. 2)
was observed. Using the data from [32] we could establish
the correlation
with coefficient 
.
We used compounds of the type
and applied eqn. 4 to all isomers with alkanyl substituents R. The results are shown in table 3 as well as in fig. 4 and fig. 5. Again we can see that the toxicity may be higher for some branched structures; since the underlying data consists almost entirely of n-alkanyl substituents, the conclusion should be drawn more carefully here. But the systematic computation can certainly remind one not to neglect the hazardousness of branched intermediate products of chemical reaction processes.
Moreover, MOLGEN is also able to calculate all configurational isomers to a given constitutional isomer[24,33]. Further work with respect to this feature is in progress.
