Quantitative structure-activity relationships (QSAR) for nitroaromatics to fathead minnow
- Northeast Normal Univ., Changchun (China). Dept. of Environmental Science
QSAR was studied with the reported semi-flow-through 96 h-LC{sub 50} values for fathead minnow using six physicochemical descriptors. The parameters used include {sup 1}X{sup v}, {sup 1}K{alpha}, {Sigma}{sigma}-, log P, I and E{sub LUMO}. The values of I were cited from literature (Hall et al., 1989). E{sub LUMO} was used instead of the reported E{sub 1/2}. E{sub LUMO} of 51 compounds was predicted by CNDO/2. By regression, a QSAR equation was obtained: {minus}log LC{sub 50} = 3.514 + 0.416 I + 0.344 {Sigma}{sigma}- (n = 35, r = 0.965, s = 0.194). The nitroaromatics include dinitrobenzenes, trinitrobenzenes, trinitrotoluenes and some substituted benzenes containing one or two -NO{sub 2} and one of -CH{sub 3}, -Cl, -F, -OH, -NH{sub 2} or -OCH{sub 3}. The QSAR equation was used to estimate LC{sub 50} for 16 nitroaromatics. Inferred from the obtained equation, of the compounds studied here, the dinitro compounds (their I and {Sigma}{sigma}- are all high) are reactive and the mononitro compounds are less reactive or non-reactive.
- OSTI ID:
- 40121
- Report Number(s):
- CONF-9410273-; TRN: IM9520%%316
- Resource Relation:
- Conference: 15. annual meeting of the Society of Environmental Toxicology and Chemistry (SETAC), Denver, CO (United States), 30 Oct - 3 Nov 1994; Other Information: PBD: 1994; Related Information: Is Part Of Society of Environmental Toxicology and Chemistry 15th annual meeting: Abstract book. Ecological risk: Science, policy, law, and perception; PB: 286 p.
- Country of Publication:
- United States
- Language:
- English
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