Study on QSTR of Benzoic Acid Compounds with MCI

International Journal of Molecular Sciences

Zuojing Li²  Yezhi Sun¹  Xinli Yan² 

[1] School of Pharmaceutical Science, China Medical University, No. 92 Bei-er Road, Shenyang, Liaoning, 110001, China; E-Mail:;School of Foundation, Shenyang Pharmaceutical University, No. 103 Wenhua Road, Shenyang, Liaoning, 110016, China; E-Mail:

关键词: benzoic acid;    acute toxicity;    MCI;    toxicity prediction;    QSTR;   

DOI  :  10.3390/ijms11041228

来源: mdpi

【 摘 要 】

Quantitative structure-toxicity relationship (QSTR) plays an important role in toxicity prediction. With the modified method, the quantum chemistry parameters of 57 benzoic acid compounds were calculated with modified molecular connectivity index (MCI) using Visual Basic Program Software, and the QSTR of benzoic acid compounds in mice via oral LD₅₀ (acute toxicity) was studied. A model was built to more accurately predict the toxicity of benzoic acid compounds in mice via oral LD₅₀: 39 benzoic acid compounds were used as a training dataset for building the regression model and 18 others as a forecasting dataset to test the prediction ability of the model using SAS 9.0 Program Software. The model is LogLD₅₀ = 1.2399 × ⁰J^A +2.6911 × ¹J^A – 0.4445 × J^B (R² = 0.9860), where ⁰J^A is zero order connectivity index, ¹J^A is the first order connectivity index and J_B = ⁰J^A × ¹J^A is the cross factor. The model was shown to have a good forecasting ability.

【 授权许可】

CC BY   
© 2010 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.