QSTR model predictions with the phenolic compounds in rats the acute oral toxicity.doc

 PAGE \* MERGEFORMAT 12 QSTR model predictions with the phenolic compounds in rats the acute oral toxicity Author: Sun is also the Yan Xin-li Li Zuojing Mengfan Hao [Abstract] The 39 kinds of phenolic compounds in rat oral acute toxicity (LD50) of the quantitative structure-toxicity relationships  (Quantitative Structure  Toxicity Relationships, QSTR) were studied. HyperChem7.5 the MOPAC  AMI using quantum chemistry method to calculate the 39 kinds of phenolic compounds of 13 kinds of quantum chemical structural parameters. Which take a sample set of 22 compounds of the LD50 for multiple stepwise regression analysis, the best equation, the equation of the correlation coefficient R2 = 0.9749. Applications built QSTR model validation of the phenol compounds of the LD50 values. After 17 prediction samples to validate the model results show that the model has good predictive ability. Also analyzed the mechanism of toxicity of phenols. [Keywords:] acute toxicity of phenols quantitative structure-toxicity relationships  Abstract Quantitative structure  toxicity relationship (QSTR) were developed to predict the toxicity of phenols in rat via oral LD50 with 13 molecular descriptors. With the HyperChem7.5 software, 13 quantum chemistry parameters for 39 phenols are calculated. The QSTR of 22 phenols is set up which combined with forward regress. The coefficient correlation which is 0.9749 is discussed with the relationships of LD50 and their structure parameters. It is shown that the QSTR model has a good stability. The calculated values with the QSTR model have a good consistent with the experimental values and it is tested that the model has a good forecasting ability with other 17 compounds. And we also analyse the toxic mechanism of the phenol compounds. Keywords: phenols; acute toxicity; QSTR Phenolic compounds as an organic industry an important class of substances has been widely used as preservatives, anti-rust agents, agricultural chemicals, bio