Normal vibrations and valence charge distribution in relation to bioactivity of gammexane.

ABSTRACT

Normal coordinate analysis has been made for gammexane using the Wilson's G-F matrix method with Urey-Bradley force field. Molecular orbital calculations using CNDO/2 method have also been carried out for the five isomers of hexachlorocyclohexane to give the valence charge densities on the atoms of the molecules. A toxicity parameter that takes into account a shape factor and the valence charge density on the atoms has been defined. On the toxicity scale so defined the gamma-isomer alone has a significant value.