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.
Persistent UFZ Identifier https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=9631
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