Quantitative Structure-activity Relationships Studying The Toxicity Of Metal And Metal Oxide Nanoparticles And Amphetamines

Background:The biological toxicity of nanomaterials poses a serious threat to human health,and its toxicity has increasingly become a factor that cannot be ignored.Therefore,we need a simple and effective method to predict the toxicity of unknown nanoparticles.Method:In this paper,we used the quantitative structure-activity relationship model,combined with the first-principles and density functional theory calculation methods,to study the toxicity of metal nanoparticles and aniline compounds.The main research contents are:(1)Using multiple linear regression model to predict the toxicity of metal nanoparticles and metal oxide nanoparticles.(2)Based on the multiple linear regression model,a low-toxic structural model of two metal oxide(silver oxide and lead oxide)nanoparticles and one metal nanoparticle(copper)was designed.(3)The multiple nonlinear regression model is used to further improve the prediction accuracy of the toxicity of metal nanoparticles and metal oxide nanoparticles.Results:Under the multiple linear regression model,the R~2 of metal nanoparticles and metal oxide nanoparticles reached 0.910 and 0.893,respectively,and met the statistical requirements;under the multiple nonlinear regression model,the R~2 of the metal nanoparticle training set reached 0.995,The R~2 of the test set reached 0.988;the R~2of the metal oxide nanoparticle training set reached 0.943,and the R~2 of the test set reached0.937.And by randomly dividing the sample into a training set and a test set,the phenomenon of overfitting is effectively avoided.While greatly improving the prediction accuracy,it also increases the credibility of the quantitative structure-activity relationship model.Under the partial least squares regression model,the R~2 of amphetamine compounds reached 0.873,and the error was small.Conclusion:In this paper,the quantitative structure-activity relationship model was used to study and predict the toxicity of the three systems,and good results were obtained.This fully proves that the quantitative structure-activity relationship model is a reasonable method to predict the toxicity of metal nanoparticles,metal oxide nanoparticles and amphetamine compounds.