Molecular connectivity indices for predicting bioactivities of substituted nitrobenzene and aniline compounds
Journal
Ecotoxicology and Environmental Safety
Journal Volume
72
Journal Volume
72
Journal Issue
7
Journal Issue
7
Pages
1942-1949
Start Page
1942
End Page
1949
ISSN
10902414
Date Issued
2009-10
Author(s)
Abstract
Bioconcentration and toxicity of 22 substituted nitrobenzene and aniline compounds to aquatic organisms were assessed with quantitative structure-activity relationship (QSAR). Acute toxicities of aquatic organisms, including daphnia (Daphnia pulex) and carp (Cyprinus carpio), to 22 chemicals have been determined in our previous work. In this study, the bioconcentration factors (BCFs) for carp were further investigated. By the use of multiple-regression analyses, the molecular connectivity indices (MCIs) can describe both acute toxicity and bioconcentration for the test organisms. Applicable QSAR model (0.856
Subjects
Bioconcentration factor
Molecular connectivity indices
Quantitative structure-activity relationship
SDGs
Type
journal article