QSAR studies related to toxicity of aromatic compounds on Tetrahymena pyriformis was written by Laszlo, Tarko;Beteringhe, Adrian. And the article was included in QSAR & Combinatorial Science in 2006.Reference of 15128-90-2 This article mentions the following:
Results of some QSAR studies in which the training set contained aromatic compounds with toxic effect on Tetrahymena pyriformis are presented. The QSAR studies reveal the existence of two classes of compounds – with and without hydrogen bonds – for which the calculation of some QSAR separated equations are recommended. QSAR equations obtained for the two classes of aromatic compounds have good predictive powers: N = 87, p = 6, r2 = 0.7962, s = 0.3178, and N = 113, p = 5, r2 = 0.8950, s = 0.2637, resp. For the compounds with hydrogen bonds, “moment of inertia B” and “QSPR of percentage of mass fragments” are mol. characteristics with a powerful influence on toxicity values, and log Kow has a moderate influence. For compounds without hydrogen bonds “bonds number weighted total energy” and “LUMO-HOMO gap weighted mol. volume” are the mol. characteristics with a powerful effect on toxicity values, and topol. descriptor AAA has a moderate effect. In the experiment, the researchers used many compounds, for example, 3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2Reference of 15128-90-2).
3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2) belongs to pyridine derivatives. The pyridine ring occurs in many important compounds, including agrochemicals, pharmaceuticals, and vitamins. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Reference of 15128-90-2