QSTR study on aquatic toxicity against Poecilia reticulata and Tetrahymena pyriformis using topological indices was written by Costescu, Adina;Diudea, Mircea V.. And the article was included in Internet Electronic Journal of Molecular Design in 2006.SDS of cas: 15128-90-2 This article mentions the following:
Motivation: Considering the importance of quant. structure-toxicity relationship (QSTR) studies in the field of aquatic toxicol. from the viewpoint of ecol. safety assessment, fish and algae toxicity of various aromatic compounds has been modeled by the multiple regression technique. Topol. indexes are used to relate the chem. structures to their toxic activity against aquatic organisms. In our experiment we do not look for the best model for a property on a given set of mols., but for the best set of descriptors modeling a given functional group. Method: Correlation anal. and Multiple Linear Regression (MLR) have been carried out to derive the best QSAR models, giving important information on functional groups by topol. descriptors. The models belonging to benzene derivative toxicity against Poecilia reticulata were validated with an external validation set, and the indexes in the best models were used to predict the toxicity for other two sets of aromatic compounds against Tetrahymena pyriformis. The robustness and prediction power of each model was evaluated by a leave-half-out (LHO) procedure. Results: The classification performance of topol. descriptor models generated with multiple regressions show that the statistical results depend strongly on the functional groups description. The basic set, toxicity data of 92 diverse aromatic compounds against Poecilia reticulata, provided very good results witch were validated more then 93%. For the both prediction sets against Tetrahymena pyriformis the best models are: R = 0.98; R2 = 0.96; Q2 = 0.94; F = 188.36; s = 0.13 (the set with 37 nitrobenzene derivatives) and R = 0.92; R2 = 0.84; Q2 = 0.82; F = 198.64; s = 0.2 (for 167 aromatic compounds). Conclusions: Our statistical study demonstrated that topol. indexes based on Cluj matrixes show a good predictive ability of the aquatic toxicity against Poecilia reticulata and Tetrahymena pyriformis. These indexes account for mol. bulk, halogen, nitro and amino substitutions in the benzene ring. The four descriptors that describe the equation of nitrobenzene derivative are very useful to predict the activity of other compounds containing the nitro functional group. It appears that topol. descriptors have significant potential in QSTR studies, which warrants extensive evaluation. This procedure can be used to approach the aquatic toxicity and to select the appropriate model for new chem. compounds In the experiment, the researchers used many compounds, for example, 3-Hydroxy-6-methyl-2-nitropyridine (cas: 15128-90-2SDS of cas: 15128-90-2).
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). Pyridine derivatives are also useful as small-molecule α-helix mimetics that inhibit protein-protein interactions, as well as functionally selective GABA ligands.SDS of cas: 15128-90-2