Publication Details
Category Text Publication
Reference Category Conference papers
Title (Primary) CoMFA study of acute toxicity of nitrobenzenes to Tetrahymena pyriformis
Title (Secondary) Quantitative structure-activity relationships in environmental sciences. Proceedings of QSAR '96, 24-28 June 1996, Elsinore, Denmark
Author Schüürmann, G.; Flemmig, B.; Dearden, J.C.; Cronin, M.T.D.; Schultz, T.W.
Publisher Chen, F.; Schüürmann, G.
Source Titel SETAC Special Publications Series
Year 1997
Department OEC; COE
Volume 7
Page From 315
Page To 327
Language englisch
Abstract Quantitative structure-activity relationship (QSAR) analysis of acute toxicity of 47 nitrobenzenes to the aquatic ciliate Tetrahymena pyriformis suggests that the dataset covers at least 2 different modes of action: Log ICSO of ortho- and meta-derivatives can be modeled with r+ = 0.923, r2cv = 0. 791, and se= 0.209 through octanol/water partition coefficient corrected for ionization (log Dow) and comparative molecular field analysis (CoMFA) (steric + electrostatic), with each contributing 50% to the total variation. In contrast, the QSAR model for para-derivatives is dominated by log Dow and has significantly inferior statistics that are similar to the ones of a true prediction from the model derived for the ortho and meta compounds. The results are discussed from the viewpoint of a pro-electrophilic toxicity mechanism, and special emphasis is given to analyzing possible causes for the outlying behavior of specific subgroups of para compounds.
Schüürmann, G., Flemmig, B., Dearden, J.C., Cronin, M.T.D., Schultz, T.W. (1997):
CoMFA study of acute toxicity of nitrobenzenes to Tetrahymena pyriformis
In: Chen, F., Schüürmann, G. (eds.)
Quantitative structure-activity relationships in environmental sciences. Proceedings of QSAR '96, 24-28 June 1996, Elsinore, Denmark
SETAC Special Publications Series 7
Society of Environmental Toxicology and Chemistry (SETAC), Pensacola, FL, 315 - 327