Removal of Targeted Pharmaceuticals and Personal Care Products from Wastewater Treatment Plants using QSAR Model was written by Madhura, Lavanya;Singh, Shalini;Kanchi, Suvardhan;Sabela, Myalowenkosi I.;Bisetty, Krishna;Inamuddin. And the article was included in Current Analytical Chemistry in 2021.Category: pyrimidines This article mentions the following:
Because of their intrinsic ability to induce physiol. effects in humans at low doses, pharmaceuticals and personal care products (PPCPs) are a unique group of emerging environmental pollutants. A number of studies have confirmed the occurrence of different PPCPs in the environment, which raises concerns about possible adverse effects on humans and wildlife. The removal of PPCPs from wastewaters has become a major activity to reduce pollution due to their adverse effects on humans and aquatic ecosystems. This study aimed to design a Quant. Structure Activity Relationship (QSAR) model for the removal of 57 PPCPs from wastewater treatment plants (WWTPs) of historical data obtained from plants located in South Korea. The target compounds of PPCPs were optimized geometrically using a Forcite-Geometry code, assembled in Material Studio 2016. The removal efficiency of PPCPs is dependent on several preliminary mol. descriptors including rotatable bonds (RBs), hydrogen bond donor (HBD), total mol. mass (TMM), binding energy (BE), atom count (AC), element count (EC), total energy (TE), total dipole (TD), HOMO (HOMO) and LUMO (LUMO). A Genetic Function Approximation (GFA) method was adopted to perform regression anal. and create correlation between exptl. data (literature) and measured data (QSAR model). Conclusion: A QSAR model equation was established and used to predict removal efficiency of 57 PPCPs; the results obtained showed goodness of fit, R2 greater than 0.90 indicating that the internal and external validations were also performed on the model. In the experiment, the researchers used many compounds, for example, 4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3Category: pyrimidines).
4-Amino-N-(6-methoxypyrimidin-4-yl)benzenesulfonamide (cas: 1220-83-3) belongs to pyrimidine derivatives. The pyrimidine nitrogenous bases are derived from the organic compound pyrimidine through the addition of various functional groups. A Cu-catalyzed and 4-HO-TEMPO-mediated [3 + 3] annulation of commercially available amidines with saturated ketones enables an efficient and facile synthesis of structurally important pyrimidines via a cascade reaction of oxidative dehydrogenation/annulation/oxidative aromatization.Category: pyrimidines
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia