Reference

QSAR studies related to toxicity of aromatic compounds on Tetrahymena pyriformis

Laszlo, Tarko; Beteringhe, Adrian (Center of Organic Chemistry "C. D. Nenitzescu" - Romanian Academy, Bucharest, Rom.). QSAR & Combinatorial Science, 25(10), 944-951 (English) 2006 Wiley-VCH Verlag GmbH & Co. KGaA. CODEN: QCSSAU. ISSN: 1611-020X. DOCUMENT TYPE: Journal CA Section: 4 (Toxicology) Results of some QSAR studies in which the training set contained arom. compds. with toxic effect on Tetrahymena pyriformis are presented. The QSAR studies reveal the existence of two classes of compds. - with and without hydrogen bonds - for which the calcn.There are some reagents with their cas registry numbers 99-56-9 and 4097-49-8 are used in this study. of some QSAR sepd. equations are recommended. QSAR equations obtained for the two classes of arom. compds. 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 compds. 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 compds. without hydrogen bonds "bonds no. weighted total energy" and "LUMO-HOMO gap weighted mol. vol." are the mol. characteristics with a powerful effect on toxicity values, and topol. descriptor AAA has a moderate effect. .