The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis

Novel 1D QSAR approach that allows analysis of non-additive effects of molecular fragments on toxicity has been proposed. Twenty-eight nitroaromatic compounds including some well-known explosives have been chosen for this study. The 50% lethal dose concentration for rats (LD50) was used as the estimation of toxicity in vivo to develop 1D QSAR models on the framework of Simplex representation of molecular structure. The results of 1D QSAR analysis show that even the information about the composition of molecules provides the main trends of toxicity changes. The necessity of consideration of substituents' mutual impacts for the development of adequate QSAR models of nitroaromatics' toxicity was demonstrated. Statistic characteristics for all the developed partial least squares QSAR models, except the additive ones are quite satisfactory (R2=0.81-0.92; Q2=0.64-0.83; R2 test=0.84-0.87). A successful performance of such models is due to their non-additivity i.e. possibility of taking into account the mutual influence of substituents in benzene ring which plays the governing role for toxicity change and could be mediated through the different C-H fragments of the ring. The correspondence between observed and predicted by these models toxicity values is good. This allowing combine advantages of such approaches and develop adequate consensus model that can be used as a toxicity virtual screening tool.     

Composite materials based on wastes of flat glass processing

Glass mirrors scrap and poly (vinyl) butiral waste (PVB) obtained from flat glass processing plants were investigated as raw materials to produce composites. The emphasis was on studying the influence of milled glass mirror waste contents on properties of composites produced with PVB. The characterization involved: elongation under rupture, water absorption, tensile strength and elastic modulus tests. The results showed that the composite containing 10 wt% of filler powder had the best properties among the compositions studied. The influence of the time of exposure in humid atmosphere on the composite properties was investigated. It was found that the admixture of PVB iso-propanol solution to the scrap of glass mirrors during milling provided stabilization of the properties of the composites produced.