There is an increasing need for new reliable non-animal based methods to predict and test toxicity of chemicals. Quantitative structure-activity relationship (QSAR), a computer-based method linking chemical structures with biological activities, is used in predictive toxicology. In this study, we tested the approach to combine QSAR data with literature profiles of carcinogenic modes of action a...

In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...

reliability wiener number is a modification of the original wiener number in which probabilities are assigned to edges yielding a natural model in which there are some (or all) bonds in the molecule that are not static. various probabilities naturally allow modelling different types of chemical bonds because chemical bonds are of different types and it is well-known that under certain condition...

In this research, we studied the structure, properties and NMR parameters of interaction F2 gas with pristine and 3C-doped (8, 0) zigzag models of boron phosphide nanotubes (BPNTs). in order to reach these aims, we considered four different configurations for adsorption of F2gas on the outer and inner surfaces of BPNTs. The structures of all models were optimized by using density functional the...

The degradation of PVC at a processing temperature is mostly caused by its abnormal and unsta— ble molecular structures. It has been pointed out that its allyl chloride structures play a significant role as the abnormal and unstable structures. Inasmuch as the allyl chloride struc— tures are markedly more chemically active than the normal structure, the selective chemical treatments are applica...