Sun, Ye-zhi published the artcileStudy on the quantitative structure-toxicity relationships of benzoic acid derivatives in rats via oral LD50, Application of 3-Methylbut-2-en-1-yl benzoate, the publication is Medicinal Chemistry Research (2009), 18(9), 712-724, database is CAplus.
Quant. 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 chems. Most of them may cause serious public health and environmental problems. The effect of quantum-chem. parameters on the toxicity of benzoic acid derivatives in rats via oral 50% LD (LD50) 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 LD50 was built using a linear regression method (correlation 0.990). The novel model is -logtoxi = 0.144 LogP -0.0269SAG + 0.0000127HoF – 0.000377PE, R2 = 0.990, C(p) = 4.000, mean square error (MSE) = 0.785. The model demonstrated good forecasting ability.
Medicinal Chemistry Research published new progress about 5205-11-8. 5205-11-8 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Benzene,Ester, name is 3-Methylbut-2-en-1-yl benzoate, and the molecular formula is C10H13NO2, Application of 3-Methylbut-2-en-1-yl benzoate.
Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics