A novel approach to predict a toxicological property of aromatic compounds in the Tetrahymena pyriformis was written by Gonzalez, Maykel Perez;Diaz, Humberto Gonzalez;Cabrera, Miguel Angel;Ruiz, Reinaldo Molina. And the article was included in Bioorganic & Medicinal Chemistry in 2004.Category: pyridine-derivatives This article mentions the following:
The TOPol. Substructural Mol. DEsign (TOPS-MODE) has been successfully used in order to explain the toxicity in the Tetrahymena pyriformis on a large data set. The obtained models for the training set had good statistical parameters (R2=0.72-0.81, p<0.05) an also the prediction power of the models found was adequate (Q2=0.70-0.80). A detailed study of the influence of variable numbers in the equation and the statistical outliers was carried out; leading to a good final model with a better physicochem. interpretation than the rest of the published models. Only two mol. descriptors codifying dipolar and hydrophobic features were introduced. Finally, the fragment contributions to the toxicity prediction evidenced the powerful of this topol. approach. In the experiment, the researchers used many compounds, for example, 3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2Category: pyridine-derivatives).
3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2) belongs to pyridine derivatives. Pyridine has a dipole moment and a weaker resonant stabilization than benzene (resonance energy 117 kJ·mol−1 in pyridine vs. 150 kJ·mol−1 in benzene). 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.Category: pyridine-derivatives