Prediction of aromatic amine carcinogenicity: QSAR base on calculated delocalizibility of hypothetical nitrenium ion intermediate
Conference
·
OSTI ID:382733
- 3M Environmental Lab., St. Paul, MN (United States)
Predictors for the reactivity of primary aromatic amines were hypothesized and tested on a small set of amines. It was found that the delocalizibility on the nitrogen of the previously hypothesized nitrenium ion intermediate was the only good predictor. The strength of this predictor was tested on a larger set of amines and a cut off value for discriminating between carcinogens and noncarcinogens was chosen. This QSAR supports the hypothesis that a nitrenium ion is an intermediate in the activation of primary aromatic amines to active carcinogens.
- OSTI ID:
- 382733
- Report Number(s):
- CONF-9511137-; ISBN 1-880611-03-1; TRN: IM9645%%284
- Resource Relation:
- Conference: 2. Society of Environmental Toxicology and Chemistry (SETAC) world conference, Vancouver (Canada), 5-9 Nov 1995; Other Information: PBD: 1995; Related Information: Is Part Of Second SETAC world congress (16. annual meeting): Abstract book. Global environmental protection: Science, politics, and common sense; PB: 378 p.
- Country of Publication:
- United States
- Language:
- English
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