Study on the Quantitative Structure-Toxicity Relationships of Halogenated Phenols in Mouse via Oral LD_(50) Using SAS9.0
Fan‐hao Meng · Journal of Liaoning University · 2007
The Quantitative Structure-Toxicity Relationships(QSTR) of halogenated phenols in mouse via oral LD50 was studied using MINR method of SAS 9.0. 14 kinds of quantum chemistry parameters of 30 kinds of halogenated phenols were calculated under AM1 and PM3 mode using computer program.The effect of quantum chemistry parameters on the acute toxicity of 24 halogenated phenols was studied,10 kinds of predicting models obtained using linear regression model method as well.After model test and leave-one-out test the following model was obtained:Logtox=0.14490*Tenergy+0.03987*Volume+0.01454*AreaApp-0.81760*Polar-0.00115*LC(R-Square = 0.9741 and C(p) = 5.0000).Six halogenated phenols were used to test the toxicity prediction,which showes that the model has a good forecasting ability and it could be used in the studying toxicity and the predicting toxicity of halogenated phenols.