Study on QSTR of Benzoic Acid Compounds with MCI

• Main Authors: Fanhao Meng, Xinli Yan, Yezhi Sun, Zuojing Li
• Format: Article
• Language: English
• Published: MDPI AG 2010-03-01
• Series: International Journal of Molecular Sciences
• Subjects: benzoic acid; acute toxicity; MCI; toxicity prediction; QSTR
• Online Access: http://www.mdpi.com/1422-0067/11/4/1228/

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 × 0JA +2.6911 × 1JA – 0.4445 × JB (R2 = 0.9860), where 0JA is zero order connectivity index, 1JA is the first order connectivity index and JB = 0JA × 1JA is the cross factor. The model was shown to have a good forecasting ability.