Environmental fate of chlorinated bornanes estimated by theoretical descriptors

Theoretical molecular descriptors have been calculated for 36 polychlorinat ed bornanes, the majority compound class of the insecticide Toxaphene. The results demonstrate that thermodynamic stability by the use of molecular st ructural energies can be used as a general parameter for persistence. Since these descriptors agree well with polychlorinated bornanes found in the en vironment, these compounds should be included as important indicator compou nds in future trace analytical investigations of polychlorinated bornanes a nd also within experimental metabolism studies to investigate potential tox ic metabolites. Reactivity descriptors such as electronaffinity, hardness, LUMO location and atomic charges may guide to potential chemical reactions like the dechlorination of polychlorinated bornanes in reductive environmen t. Further it is advised to use these descriptors and other new potential o nes in combination with experimental degradation and toxicology studies to explore the relationship between molecular structure and biological effects of chlorobornanes. (C) 2001 Elsevier Science Ltd. All rights reserved.