Evaluation of Integrated Toxicity of Nitroaromatic Compounds by the Combination of ICE and PCA
应用ICE和PCA方法评价硝基芳烃的综合毒性

Interspecies correlation estimation (ICE) method was used to predict missing toxicity data of 50 nitroaromatic compounds. Principle component analysis (PCA) method was applied to calculate their integrated toxicity index (ITI), based on the toxicity data predicted from ICE method. Then the integrated toxicities were evaluated. Significant positive correlation was found among various biological toxicities at 1% significance level, except for phytotoxicity to seed germination of Cucumis sativus. Mechanisms of various biological toxicities of these nitroaromatic compounds are similar, so prediction of missing toxicities is feasible and satisfactory. QSAR analysis shows that ITI is significantly correlated to energy of the lowest unoccupied molecular orbital (Elumo), and the correlation coefficient is 0.869. Electrophilic reactivity is the main toxicity mechanism that is synthetically reflected by various biological toxicities of nitroaromatic compounds. ITI estimated by ICE and PCA coincides well with ITI predicted by QSAR and PCA. The combination of ICE and PCA can successfully evaluate and predict the integrated toxicity of nitroaromatic compounds.