engleski

Toxic effects and a structure-property study of organic explosives, propellants, and related compounds

Physicochemical parameters such are molecular weight, density, diffusion coefficient, heat of fusion, and vapor pressure could be well correlated with selected molecular descriptors (the Wiener Index, The First- Order Connectivity Index, the Fifth-Order Connectivity Index, the Sixth-Order Valence- Connectivity Index, Balaban Index, and the Number of Non-hydrogen Atoms in the Molecule). Correlation studies were proposed for determination and prediction of the behavior of the explosives as pollutants in the environment as well as for their safety in production. Besides, the peper brings extensive discussion on the toxicological and biochemical properties of chemicals used as explosives and drugs, as well as mechanisms of toxicitz and biotransformation in the respect of the use of nonempirical parameters for prediction of the compounds behaviour in the environment.

QSAR ; QSPR ; toxic effects ; drugs ; explosives

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