Quantum chemistry parameters in QSAR toxicity studies of anilines
Pei Hong · Journal of Zhejiang University(Sciences Edition) · 2003
With the ChemOffice6.0 software, 6 quantum chemistry parameters for 24 anilines are calculated . The QSAR of 17 anilines is set up with stepwise regress. pEC50=1.647+0.448×log KOW-0.000 903×TE+0.001 577×HOF, The regression coefficient adjusted by freedom is 0.985 and is discussed with the relationships of EC50 and their structure parameters. And oneleaveone test was used to examine the relative equation. It was shown that the QSAR model has a good stability and the calculated values are in good consistence with the experimental values. The model has a good forecasting ability for other 7 compounds. And the toxic mechanism of the aniline compounds was also analyzed.