Kuz’min, Victor E.; Muratov, Eugene N.; Artemenko, Anatoly G.; Gorb, Leonid; Qasim, Mohammad; Leszczynski, Jerzy published the artcile< The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study>, Application of C19H34O2, the main research area is toxicity nitroarom HiT QSAR.
The present study applies the Hierarchical Technol. for Quant. Structure-Activity Relationships (HiT QSAR) for (i) evaluation of the influence of the characteristics of 28 nitroarom. compounds (some of which belong to a widely known class of explosives) as to their toxicity; (ii) prediction of toxicity for new nitroarom. derivatives; (iii) anal. of the effects of substituents in nitroarom. compounds on their toxicity in vivo. The 50% LD concentration for rats (LD50) was used to develop the QSAR models based on simplex representation of mol. structure. The preliminary 1D QSAR results show that even the information on the composition of mols. reveals the main tendencies of changes in toxicity. The statistic characteristics for partial least squares 2D QSAR models are quite satisfactory (R 2 = 0.96-0.98; Q 2 = 0.91-0.93; R 2 test = 0.89-0.92), which allows us to carry out the prediction of activity for 41 novel compounds designed by the application of new combinations of substituents represented in the training set. The comprehensive anal. of toxicity changes as a function of substituent position and nature was carried out. Mol. fragments that promote and interfere with toxicity were defined on the basis of the obtained models. It was shown that the mutual influence of substituents in the benzene ring plays a crucial role regarding toxicity. The influence of different substituents on toxicity can be mediated via different C-H fragments of the aromatic ring.
Journal of Computer-Aided Molecular Design published new progress about Aromatic nitro compounds Role: ADV (Adverse Effect, Including Toxicity), BIOL (Biological Study). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Application of C19H34O2.
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