Reference of 4-tert-Amylphenol《QSAR study on toxicities of alcohol and phenol compounds》 was published in 2016. The authors were Deng, Xiaolong;Chen, Yuan;Tan, Siqiao;Yuan, Zheming, and the article was included in《Huanjing Kexue Xuebao》. The author mentioned the following in the article:
The toxicities and features of compounds were generally presented as a non-linear relationship. The compound mol. descriptors calculated by the quantum chem. methods contained numerous irrelevant and redundant features. Although widely used, the current version of minimal redundancy maximal relevance (mRMR) feature selection method was not applicable for continuous dependent variable and the measurement of relevance and redundancy was incomparable. For quant. structure-activity relationship (QSAR), both dependent variables (toxicities) and independent variables (mol. descriptors) were usually continuous. Therefore, we used distance correlation (dCor) to replace Pearson correlation coefficient (R) to solve the measurement comparability between relevance and redundancy, and developed a new feature selection method named mRMR-dCor by combining mRMR with dCor in this work. Based on the inhouse feature selection method and support vector regression (SVR), the independent prediction results of three phenolic and alc. compounds datasets indicated that mRMR-dCor was superior to other reference feature selection methods in the prediction performance, with Q2 of 0.954, 0.941 and 0.981, resp. Most of mol. descriptors selected by mRMR-dCor were also reported in previous literatures. Therefore, mRMR-dCor had broad application prospects in various domains such as QSAR and quant. structure-pharmacokinetics relationship. And 4-tert-Amylphenol (cas: 80-46-6) was used in the research process.
4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Owing to the presence of the polar OH alcohols are more water-soluble than simple hydrocarbons. Methanol, ethanol, and propanol are miscible in water. Butanol, with a four-carbon chain, is moderately soluble.Reference of 4-tert-Amylphenol
Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts