Molecular connectivity indices for predicting bioactivities of substituted nitrobenzene and aniline compounds

摘要

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＜r＜0.932 for Eqs. (4)-(7)) can be obtained using only a two- or three-variable regression equation. Using training model for predicting the external dataset, the abilities to predict the acute toxicity on daphnia and carp were validated further. Thus, MCI models may be an accurate, simple, and rapid method for predicting the toxicity of new synthetic or modified substituted nitrobenzenes or anilines and for assessing the hazardous potential of chemicals on environments.