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

In the frameworks of the Electronic-Topological Method, structure-dermal to xicity and structure-dermal non-toxicity relationships of a series of thios emicarbazone 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 e ach compound in view. Three features of toxicity and three features of non- toxicity have been revealed as submatrices of ETMCs of some template compou nds. Verification of the results obtained has been performed for an examini ng series. (C) 2001 Elsevier Science B.V. All rights reserved.