Liu, Yang-hua published the artcileDevelopment of QSAR model for predicting mutagenicity of aromatic compounds, Application of 3-Chloro-4-fluoronitrobenzene, the publication is Chinese Journal of Structural Chemistry (2015), 34(3), 324-334, database is CAplus.
Quant. structure-activity relationship (QSAR) model was developed for predicting the mutagenicity of aromatic compounds The log revertants data of S. typhimurium TA98 strain from Ames test have been collected. 225 Aromatic compounds were randomly divided into the training set with 186 mols. and test set with 39 mols. Multiple linear regression (MLR) anal. was used to select six descriptors from thousands of descriptors calculated by semi-empirical AM1 and E-dragon methods. The final QSAR model with six descriptors was internal and external validated. In addition, to validate the utility of our QSAR model for the chem. evaluation, three aromatic compounds were taken to test the predictive ability and reliability of the model exptl. The compounds selected for testing were not based on the predictions, thus spanning the range of predicted probabilities. The subsequently generated results of the Ames test were in good correspondence with the predictions and confirmed this approach as a useful means of predicting likely mutagenic risk of aromatic compounds
Chinese Journal of Structural Chemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Application of 3-Chloro-4-fluoronitrobenzene.
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