Computational risk assessment framework for the hazard analysis of bisphenols and quinone metabolites was written by Pandit, Shraddha;Singh, Prakrity;Parthasarathi, Ramakrishnan. And the article was included in Journal of Hazardous Materials in 2022.Application In Synthesis of 4,4′-Methylenediphenol The following contents are mentioned in the article:
Bisphenol A (BPA) is a widely used chem. in plastics but its proven harmful effects has led to the replacement and production of its analogs that might also induce hazard as well as associated risks. To elucidate the adverse impact of the BPA analogs, a comprehensive computational framework is developed which applies toxicogenomics aligned with D. Functional Theory (DFT) and Mol. Dynamics (MD) based approaches to understand the toxic potential of quinone metabolites of Bisphenol F (BPF) and 3,3′-dimethylbisphenol A (DMBPA). The obtained results indicate a similar chem. reactivity profile for these metabolites of bisphenols to BPA metabolite. MD simulation revealed that the quinone metabolites tend to interact with the DNA comprising hydrogen bonding, van der Waals forces, and electrostatic interactions as an onset for covalent binding to adduct formation. Structural anal. suggests that interactions with DC9, DG10, DG16, DA17, DA18, and DT19 play a crucial role in stabilizing the quinone metabolite in the interactive pocket of DNA. These observations are demonstrating that BPF and DMBPA have the potential to impose genotoxicity via forming the quinone metabolite adducts. Combination of DFT and MD-based computational approaches providing a structure-activity-toxicity spectrum of chems. can serve for the purpose of risk assessment. This study involved multiple reactions and reactants, such as 4,4′-Methylenediphenol (cas: 620-92-8Application In Synthesis of 4,4′-Methylenediphenol).
4,4′-Methylenediphenol (cas: 620-92-8) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Application In Synthesis of 4,4′-Methylenediphenol
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts