Study on the quantitative structure–toxicity relationships of benzoic acid derivatives in rats via oral LD50

Abstract

Quantitative structure-toxicity relationship (QSTR) studies play an important role in toxicity forecasting, which is widely used in the study of modern compounds. Benzoic acid derivatives are an important type of organic chemicals. Most of them may cause serious public health and environmental problems. The effect of quantum-chemistry parameters on the toxicity of benzoic acid derivatives in rats via oral 50% lethal dose (LD 50 ) was studied by QSTR, and a model to predict the toxicity of benzoic acid derivatives was constructed. In order to obtain an accurate model, cross factors were considered and a model for predicting the toxicity of benzoic acid derivatives in rats via oral LD 50 was built using a linear regression method (correlation 0.990). The novel model is À log toxi ¼ 0:144 LogP À 0:0269SAG þ 0:0000127HoF À 0:000377PE, R 2 = 0.990, C(p) = 4.000, mean square error (MSE) = 0.785. The model demonstrated good forecasting ability.

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

“…(2). Among different studies that have been done on toxicity of benzoic acid derivatives [18][19][20][21][22][23], only Li et al [23] reported QSTR of benzoic acid compounds with MCI in mice via oral LD 50 . Since the subject animal and the route by which the material was administered are important factors in reported values of LD 50 , we compare Tables 3 and 4, which confirm high reliability of Eq.…”

“…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.…”

A new approach for accurate prediction of toxicity of amino compounds

“…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]. A simple correlation has been developed for predicting the toxicity of benzoic acid derivatives in rates via oral lD 50 through the number nitrogen, oxygen, and halogen atoms as well as two correcting functions, which give more reliable results with respect to outputs of training and test sets of QSTR studies of Sun et al [24]. Two simple correlations have also been introduced for predicting the toxicity of benzoic acid derivatives in mice via oral lD 50 .…”

“…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].…”