DFT Study on Nitroaromatics' Acute Toxicities to Pimephales Promelas
Yanfen Peng · 2013
To calculate the molecular geometries and electronic structures of 20 nitroaromatics using the DFT-B3LYP method and with the basis set 6-311G**.To select EHOMO,ELUMO,ENHOMO,ENLUMO,ET,q+H,q-,μ and V as structural descriptors.To use the acute toxicity(-lg LC50)of these compounds to pimephales promelas along with the above nine structural parameters established the quantitative structure-activity relationships(QSAR)by multiple linear regression.To analyze the estimation stability and generalization ability of the model strictly by both internal and external validation.The correlation coefficient(R2),leave-one-out(LOO)cross validation R2cv,predicted values versus experimental ones of external samples R2ext of established the best model are 0.927,0.915 and 0.877,respectively.These show that the QSAR model has both favorable estimation stability and good prediction capability.The results indicate that there is a good multivariate linear relationship between the experimental values of the acute toxicity to pimephales promelas and the energy of the lowest unoccupied molecular orbital,the total energy of the molecular,the highest positive charge.