A generalized formalism of three-dimensional quantitative structure-property relationship analysis for flexible molecules using tensor representation

1994 ◽  
Vol 37 (22) ◽  
pp. 3768-3774 ◽  
Author(s):  
A. J. Hopfinger ◽  
Benjamin J. Burke ◽  
William J. Dunn
Keyword(s):  
Three Dimensional ◽  
Quantitative Structure ◽  
Structure Property ◽  
Tensor Representation ◽  
Quantitative Structure Property Relationship ◽  
Flexible Molecules ◽  
Relationship Analysis ◽  
Property Relationship ◽  
Structure Property Relationship

scholarly journals Quantitative Structure-Property Relationship Analysis Against Critical Micelle Concentration of Sulfonate-Based Surfactant Based on Semiempirical Zindo/1 Calculation

Molekul ◽  
2019 ◽  
Vol 14 (2) ◽  
pp. 78 ◽  
Author(s):  
Ponco Iswanto ◽  
Eva Vaulina Yulistia Delsy ◽  
Ely Setiawan ◽  
Fiandy Aminullah Putra
Keyword(s):  
Anionic Surfactant ◽  
Food Additives ◽  
Molecular Size ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Relationship Analysis ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Independent Variable

Development of anionic surfactant compound isvery important because the anionic surfactant class iswidely used in people's lives. For instance,anionic surfactantsare used as food additives and detergents. The novelcompound of sulfonate-basedsurfactantor proposed compound has predictedthe CriticalMicelle Concentration(CMC) value of experiment. Quantitative Structure-Property Relationship (QSPR)analysisbased on semiempiricalZINDO/1 calculationwas conducted to obtain QSPR equation. Theoretical predictorsor independent variable which have an influence on the value of CMC are used to construct QSPR equation. The theoretical predictors areclassified intopredictor of electronic properties, solubility and steric. A total of 108experimentalCMCbelongs to sulfonate-basedsurfactant are calculated their theoretical predictors and analyzed by multiple linear regression. The QSPR equationwhich is obtainedfromthis study contains theimportant theoretical predictors.They are solubility properties, molecular weight, molecular size and net charge of carbon atomin thepolar partof sulfonate-based surfactant. This QSPR equation couldbe used to predict the CMC value of the novelsulfonate-based surfactant.

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