Details zur Publikation |
| Kategorie | Textpublikation |
| Referenztyp | Tagungsbeiträge |
| Titel (primär) | CoMFA study of acute toxicity of nitrobenzenes to Tetrahymena pyriformis |
| Titel (sekundär) | Quantitative structure-activity relationships in environmental sciences. Proceedings of QSAR '96, 24-28 June 1996, Elsinore, Denmark |
| Autor | Schüürmann, G.; Flemmig, B.; Dearden, J.C.; Cronin, M.T.D.; Schultz, T.W. |
| Herausgeber | Chen, F.; Schüürmann, G. |
| Journal / Serie | SETAC Special Publications Series |
| Erscheinungsjahr | 1997 |
| Department | OEC; COE |
| Band/Volume | 7 |
| Seite von | 315 |
| Seite bis | 327 |
| Sprache | 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. |
| dauerhafte UFZ-Verlinkung | 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, p. 315 - 327 |
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