Evaluation of integrated toxicities of nitroaromatic compounds based on QSAR and PCA
Bin Wang · Journal of Tsinghua University(Science and Technology) · 2007
Risk assessment and management of chemicals should focus more on integrated toxicities based on multiple species effects. 50 nitroaromatic compounds were studied to evaluate the integrated toxicities of chemicals which lack toxicity data, with the toxicities of some combinations of species also collected. Robust quantitative structure-activity relationship (QSAR) models were developed to predict the missing toxicity data and to explain the toxicity mechanisms of nitroaromatic compounds whose toxicities are mainly determined by their electrophilic reactivity. The principle component analysis (PCA) method was used to calculate integrated toxicity indexes (ITI) of 50 nitroaromatic compounds based on the toxicity data from the QSAR models. A single-parameter QSAR model was then developed to directly predict integrated toxicity indexes from the structure parameters of nitroaromatic compounds. The results show that the combination of QSAR and PCA can successfully evaluate and predict the integrated toxicities of combination of nitroaromatic compounds.