Quantitative structure-property relationship study of β-cyclodextrin complexation free energies of organic compounds was written by Xu, Qi;Wei, Chengzhuo;Liu, Ruina;Gu, Shaojin;Xu, Jie. And the article was included in Chemometrics and Intelligent Laboratory Systems in 2015.Safety of 3-Bromophenyl acetate This article mentions the following:
A quant. structure-property relationship (QSPR) study was performed between β-cyclodextrin complexation free energies and descriptors representing the mol. structures of organic guest compounds The entire set of 218 compounds was divided into a training set of 160 compounds and a test set of 58 compounds by DUPLEX algorithm. Multiple linear regression (MLR) anal. was used to select the best subset of descriptors and to build linear models; while nonlinear models were developed with artificial neural network (ANN). The obtained models with seven descriptors involved show good predictive power for the test set: a squared correlation coefficient (r2) of 0.833 and mean absolute error (MAE) of 1.911 was achieved by the MLR model; while the ANN model performed better than the MLR model, with r2 of 0.957 and MAE of 0.925 for the test set. In addition, the applicability domain of the models was analyzed based on the Williams plot. In the experiment, the researchers used many compounds, for example, 3-Bromophenyl acetate (cas: 35065-86-2Safety of 3-Bromophenyl acetate).
3-Bromophenyl acetate (cas: 35065-86-2) belongs to organobromine compounds. Many of the organo bromine compounds are relatively nonpolar. Bromine is more electronegative than carbon (2.8 vs 2.5) and hence the carbon in a carbonbromine bond is electrophilic in nature. One prominent application of synthetic organobromine compounds is the use of polybrominated diphenyl ethers as fire-retardants, and in fact fire-retardant manufacture is currently the major industrial use of the element bromine.Safety of 3-Bromophenyl acetate
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary