Study on QSTR of Benzoic Acid Compounds with MCI

Abstract

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.

A new approach for accurate prediction of toxicity of amino compounds

“…Thus, differences in the lD 50 toxicity ratings reflect the different routes of exposure as well as toxicity rating can be different for different animals. For example, due to different effects of toxicity of benzoic acid compounds in rats and mice via oral lD 50 , Sun et al [24] and li et al [25] have studied QSTR of benzoic acid derivatives in rats and mice via oral lD 50 , respectively, using complex molecular descriptors. It was recently found that some relationships can be introduced for prediction of toxicity of benzoic acid and nitroaromatic derivatives through their molecular structures [26][27][28].…”

“…The QSAR and QSPR models have some limitations: (1) they require special computer codes; (2) they are limited to the congeneric series; (3) large numbers of compounds are required to derive a good model; (4) they depend largely on the use of reliable data; and (5) QSAR or QSTR for "predictive" purposes is not a realistic expectation [22][23][24][25].…”

Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes

“…Most benzoic acid derivatives may cause public health because they are toxic and hardly degraded by microorganism in the natural environment. For benzoic acid derivatives, various reports of QSAR and QSTR have been published [18][19][20][21][22][23]. For example, Li et al [23] calculated the quantum chemistry parameters with modified molecular connectivity index (MCI) using Visual Basic Program Software.…”

“…For benzoic acid derivatives, various reports of QSAR and QSTR have been published [18][19][20][21][22][23]. For example, Li et al [23] calculated the quantum chemistry parameters with modified molecular connectivity index (MCI) using Visual Basic Program Software. The success of any QSAR and QSTR model depends on several factors such as accuracy of the input data, selection of appropriate descriptors and statistical tools, and most importantly validation of the developed model.…”

“…The first model is based on the number of carbon and hydrogen atoms, which can be revised in the second model by some molecular structure moieties. The predicted results are compared with complex outputs of 39 benzoic acid compounds as training database and 18 others as test dataset of Li et al [23], which were obtained by QSTR studies. The present method will be extended for 324 further benzoic acid derivatives containing the compounds with complex molecular structures.…”