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QSAR for the acute toxicity of nitroaromatics to the carp (Cyprinus Carpio)
- Source :
- Chemosphere. 32:1547-1552
- Publication Year :
- 1996
- Publisher :
- Elsevier BV, 1996.
-
Abstract
- Semistatic 96h LC50 values of 19 nitroaromatics were determined for the Carp (Cyprinus carpio), and the toxic symptoms were described. QSAR were developed using the LC50 values and six descriptors, 1XV, 1Kα, Σσ−, ELUMO; log P and I. Through muItiplicate regression analysis, one best equation was yielded: −logLC50=3.522+0.926Σσ−-+0. 1731,n= 19, r=0. 907,s=0. 271.The equation was used to estimate LC50 for 16 analogues. Inferred from the remarkable correlation between ELUMO and 1, the indicator variable (1) relates to electron effect or electron affinity of molecular essentially in the series of compounds. According to from the equations, for the compounds studied here,the dinitro compounds (their I, Σσ− and −ELUMO are all high) may be reactive, and the mononitro compounds may be less reactive or nonreactive.
- Subjects :
- chemistry.chemical_classification
Quantitative structure–activity relationship
Environmental Engineering
biology
Chemistry
Stereochemistry
Health, Toxicology and Mutagenesis
Public Health, Environmental and Occupational Health
Nitro compound
General Medicine
General Chemistry
biology.organism_classification
Pollution
Medicinal chemistry
Acute toxicity
Cyprinus
Partition coefficient
Electron affinity (data page)
Toxicity
Environmental Chemistry
Carp
Subjects
Details
- ISSN :
- 00456535
- Volume :
- 32
- Database :
- OpenAIRE
- Journal :
- Chemosphere
- Accession number :
- edsair.doi...........1f5f3f7e0815a387b3dfe6bf73a33407
- Full Text :
- https://doi.org/10.1016/0045-6535(96)00061-6