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.
Highlights
Benzoic acid compounds are an important organic chemical raw material that are widely used in food, medicine, cosmetic, antiseptic, insecticide, dyestuff, etc
The Quantitative structure-toxicity relationship (QSTR) of benzoic acid compounds in mice via oral LD50 was studied and a model was developed 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 other benzoic acid compounds as a forecasting dataset to test the prediction ability of the model
We will present the process of computing molecular connectivity index (MCI), choosing factors of the regression model and building the model, as well as testing the model
Summary
Benzoic acid compounds are an important organic chemical raw material that are widely used in food, medicine, cosmetic, antiseptic, insecticide, dyestuff, etc. Benzoic acid is a common antiseptic, Aspirin is a famous non-steroid anti-inflammatory drug, Triflusal is a antithrombotic, and Chloramben and Dicamba are common pesticides (see Figure 1). 2010, 11 toxic and are hardly degraded by microorganism in the natural environment, which may cause serious public health and environmental problems Sci. 2010, 11 toxic and are hardly degraded by microorganism in the natural environment, which may cause serious public health and environmental problems
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
