[Evaluation of integrated toxicity of nitroaromatic compounds by the combination of ICE and PCA].
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 (E(lumo)), 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.
Wang
Bin
B
POPs Research Centre, Department of Environmental Sciences and Engineering, Tsinghua University, Beijing 100084, China. bin-wang04@mails.thu.edu.cn
Yu
Gang
G
Huang
Jun
J
Hu
Hong-Ying
HY
D018553:Cucumis sativus / Q000187:drug effects / Q000254:growth & development*; D004357:Drug Synergism; D004563:Electrochemistry; D018525:Germination / Q000187:drug effects; D006841:Hydrocarbons, Aromatic / Q000737:chemistry / Q000633:toxicity*; D009578:Nitrobenzenes / Q000737:chemistry / Q000633:toxicity*; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D013045:Species Specificity; D018675:Toxicity Tests; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D006841:Hydrocarbons, Aromatic; D009578:Nitrobenzenes; D014874:Water Pollutants, Chemical; C036077:nitrobenzene