Insights into the impact of N- and O-methylation on aqueous solubility and lipophilicity using matched molecular pair analysis

MedChemComm ◽  
2015 ◽  
Vol 6 (10) ◽  
pp. 1787-1797 ◽  
Author(s):  
T. J. Ritchie ◽  
S. J. F. Macdonald ◽  
S. D. Pickett
Keyword(s):  
Aqueous Solubility ◽  
Molecular Pair ◽  
The Impact ◽  
Pair Analysis ◽  
Structural Classes

The impact of N- and O-methylation on aqueous solubility and measured lipophilicity for several chemically diverse structural classes is described.

Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty

2014 ◽  
Vol 57 (9) ◽  
pp. 3786-3802 ◽  
Author(s):  
Christian Kramer ◽  
Julian E. Fuchs ◽  
Steven Whitebread ◽  
Peter Gedeck ◽  
Klaus R. Liedl
Keyword(s):  
Experimental Uncertainty ◽  
Molecular Pair ◽  
The Impact ◽  
Pair Analysis

scholarly journals A structure–kinetic relationship study using matched molecular pair analysis

2020 ◽  
Vol 11 (11) ◽  
pp. 1285-1294
Author(s):  
Doris A. Schuetz ◽  
Lars Richter ◽  
Riccardo Martini ◽  
Gerhard F. Ecker
Keyword(s):  
Large Scale ◽  
Kinetic Relationship ◽  
Molecular Pair ◽  
Large Scale Study ◽  
Relationship Study ◽  
Pair Analysis

A large-scale study employing matched molecular pair (MMP) analysis to uncover the contribution of a compound's polarity to its association and dissociation rates.

Mineralization enhancement of non-aqueous phase and soil-bound PCB using biosurfactant

1996 ◽  
Vol 34 (7-8) ◽  
pp. 303-309 ◽  
Author(s):  
Kevin G. Robinson ◽  
Mriganka M. Ghosh ◽  
Zhou Shi
Keyword(s):  
Aqueous Phase ◽  
Biological Treatment ◽  
Total Mass ◽  
Bacterial Culture ◽  
Aqueous Solubility ◽  
Alcaligenes Eutrophus ◽  
Mineralization Rate ◽  
Batch Studies ◽  
Microbial Utilization ◽  
The Impact

Batch studies were conducted to evaluate the impact of biosurfactant (Rhamnolipid R1) on microbial utilization of radiolabeled 4,4′ chlorobiphenyl (4,4′CB). Production of 14CO2, after addition of an acclimated bacterial culture (Alcaligenes eutrophus), was monitored to determine the extent and rate of mineralization. Bioavailability of non-aqueous and soil-bound phases upon biosurfactant treatment was evaluated. Addition of Rhamnolipid R1 elevated both the rate and extent of 4,4′CB mineralization; however, enhancement was pronounced only at biosurfactant concentrations above the critical micelle concentration (CMC). For a biosurfactant concentration of 4.0 g/L, the average mineralization rate of 4,4′CB was 45 times that measured in controls (no biosurfactant). The extent of 4,4′CB mineralization in the presence of 4.0 g/L biosurfactant increased by a factor of 213 over biotic controls. Elevated mineralization was due, in part, to aqueous solubility enhancement of the test compound in the presence of biosurfactant. The total mass of 4,4′CB mineralized in biosurfactant solutions exceeded the total initial mass of 4,4′CB dissolved in biosurfactant free solutions, which confirmed that micellized 4,4′CB was biodegradable. Co-mineralization of biosurfactant was at a minimum during periods of high 4,4′CB mineralization. The results of this research provide clear evidence that biosurfactant addition followed by pure culture biological treatment is a promising approach for treatment of non-aqueous phase and soil-bound PCBs.

scholarly journals Mining Chromatographic Enantioseparation Data Using Matched Molecular Pair Analysis

Molecules ◽  
2016 ◽  
Vol 21 (10) ◽  
pp. 1297 ◽  
Author(s):  
Robert Sheridan ◽  
Patrick Piras ◽  
Edward Sherer ◽  
Christian Roussel ◽  
William Pirkle ◽  
...  
Keyword(s):  
Molecular Pair ◽  
Pair Analysis

A medicinal chemistry perspective on melting point: matched molecular pair analysis of the effects of simple descriptors on the melting point of drug-like compounds

MedChemComm ◽  
2012 ◽  
Vol 3 (5) ◽  
pp. 584 ◽  
Author(s):  
Sabine Schultes ◽  
Chris de Graaf ◽  
Helmut Berger ◽  
Moriz Mayer ◽  
Andreas Steffen ◽  
...  
Keyword(s):  
Melting Point ◽  
Medicinal Chemistry ◽  
Molecular Pair ◽  
Pair Analysis
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