The role of conformational and electronic parameters of thiosemicarbazone and thiosemicarbazide derivatives for their dermal toxicity

Abstract

In the frameworks of the Electronic-Topological Method, structure-dermal toxicity and structure-dermal non-toxicity relationships of a series of thiosemicarbazone and thiosemicarbazide derivatives have been investigated. Some conformational and quantum-chemical data calculated were used to construct matrices called Electronic-Topological Matrices of Contiguity (ETMC) for each compound in view. Three features of toxicity and three features of non-toxicity have been revealed as submatrices of ETMCs of some template compounds. Verification of the results obtained has been performed for an examining series. (C) 2001 Elsevier Science B.V. All rights reserved.