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Environmental Chemistry
Structure-activity relationship studies on the toxicities of benzene derivatives: I. An additivity model
Article first published online: 20 OCT 2009
DOI: 10.1002/etc.5620030301
Copyright © 1984 SETAC
1552-8618/asset/cover.gif?v=1&s=f358d8623a91e6461314c56d177604eeef179c43 "Environmental Toxicology and Chemistry")
Additional Information
How to Cite
Hall, L. H., Kier, L. B. and Phipps, G. (1984), Structure-activity relationship studies on the toxicities of benzene derivatives: I. An additivity model. Environmental Toxicology and Chemistry, 3: 355–365. doi: 10.1002/etc.5620030301
Publication History
- Issue published online: 20 OCT 2009
- Article first published online: 20 OCT 2009
- Manuscript Accepted: 6 JAN 1984
- Manuscript Received: 26 APR 1983
Funded by
- U.S. Environmental Protection Agency. Grant Number: CR-8–8923
- Abstract
- References
- Cited By
Keywords:
- Quantitative structure-activity relationship (QSAR);
- Fathead minnow toxicity;
- Additivity model;
- Benzene derivatives
Abstract
A quantitative structure-activity analysis was performed on a series of substituted benzenes for which toxicity values have been obtained over 96 h in the fathead minnow. We have determined the additive contribution of several substituent groups. We have found a decreasing contribution to toxicity to be Cl > Br > NO2 > CH3 > OCH3 > NH2 > OH. This additivity model, expressed as an equation, yields a correlation coefficient (r) of 0.951, compared with the log of the lethal concentration (LC50). The positional dependence of substituents on benzene has been studied, as has the relationship between the substituent toxicity ranking and physical properties.