1. Quantitative structure-activity relationships for carp kidney ATPase endpoint.
- Author
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Jing-bo, Xu, Guang-hua, Lu, Pei-zhen, Lang, and Ti-song, Jing
- Subjects
- *
NITROAROMATIC compounds , *ADENOSINE triphosphatase , *CARP , *ANATOMY - Abstract
Abstract: The IC[sub 50] values of 20 nitroaromatics were determined by the activity of ATPase of carp (Cyprinus carpio) kidney in vitro, and used to develop the quantitative structure activity relationship (QSAR) with 6 descriptors of 1X[sup v], Sigma Sigma[sup -], I, [sup 1]Ka, E[sub LUMO]), logP. A best equation was obtained by multiple regression analysis - log IC[sub 50] = 1.306 Sigma Sigma[up -] + 0.657I + 0.584E[sub LUMO] + 2.852(r = 0. 925). Sigma Sigma[sup -] is the sum of substituent constants. I is the indicator variable. E[sub LUMO] is the energy of the lowest unoccupied orbital. Results showed that the Sigma Sigma[sup -], I and E[sub LUMO]) were closely correlated with toxicity of nitroaromatics. Some toxicity mechanisms by nitmaromatics are also discussed in this paper. [ABSTRACT FROM AUTHOR]
- Published
- 2000