scholarly journals A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Relationship Model vs the Graph Convolutional Network

ACS Omega ◽  
2022 ◽  
Author(s):  
Myeonghun Lee ◽  
Kyoungmin Min
Keyword(s):  
Comparative Study ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Convolutional Network ◽  
Structure Activity ◽  
Relationship Model

Quantitative Structure-Activity Relationship of Morita-Baylis-Hillman Adducts with Leishmanicidal Activity

2011 ◽  
Vol 66 (3-4) ◽  
pp. 136-142
Author(s):  
Rodrigo Octavio M. A. de Souza ◽  
José C. Barros ◽  
Joaquim F. M. da Silva ◽  
Octavio A. C. Antunes
Keyword(s):  
Molecular Orbital ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Orbital Energy ◽  
Quantitative Structure ◽  
Leishmanicidal Activity ◽  
Structure Activity ◽  
Relationship Model ◽  
Relationship Of

A quantitative structure-activity relationship model for Morita-Baylis-Hillman adducts with leishmanicidal activities was developed which correlates molecular orbital energy and dipole with percentage in the promastigote stage

scholarly journals Efficiency and Quantitative Structure-Activity Relationship of Monoaromatics Oxidation by Quinone-Activated Persulfate

2021 ◽  
Vol 9 ◽  
Author(s):  
Jiaqi Shi ◽  
Tao Long ◽  
Yuxuan Zhou ◽  
Lei Wang ◽  
Cuiping Jiang ◽  
...  
Keyword(s):  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Persulfate Oxidation ◽  
Alkaline Environment ◽  
Structure Activity ◽  
Degradation Rates ◽  
Relationship Model ◽  
Net Charges

Quinones and quinone-containing organics have potential of activating persulfate to produce sulfate radical. In this work, the optimal condition for quinone activation of persulfate was investigated. It was found representative monoaromatics were degraded fastest in alkaline environment (pH 10.0), but excessive alkalinity restrained the reaction instead. The mechanisms to explain this phenomenon were speculated. The effect of initial quinone concentration on persulfate oxidation was also investigated at pH 10.0. In addition, a quantitative structure-activity relationship model was established with 15 kinds of monoaromatics, which revealed the most negative atomic net charges on carbon atom played an important role on degradation rates. Chemicals with a smaller qC- were easier oxidized in quinone-activate system. This finding helps further exploration of effective activator in alkaline environment.

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