Algebraic conditions, in terms of the solvent partition constants, for the separation of chemical classes by gas–liquid chromatography

Spafiu, Florica; Beteringhe, Adrian; Mischie, Alice

doi:10.1080/01496395.2017.1297830

Cited by 1 publication

(3 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Max.P.A > Volume > Randic > Deriding Energy > Harary > Min.Z.L > Platt. In equations (3,5,6,7,8,11,14), it can be seen that there is not a strong linear relationship between Max.Z.L, W, Min.P.A, Sz, WW, J, WP indices with Log P. In the next step, a multiple linear regression using seven independent variables and Log P as a dependent variable was made.…”

Section: Resultsmentioning

confidence: 96%

“…Log P = 0.2708 F -2. According to equations (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14) and their square correlation coefficients (R 2 ), it can be found that there is a significant linear correlation between Log P and some descriptors of this class of carboxylic acids. The following rank can be shown among Log P and descriptors:…”

Section: Resultsmentioning

confidence: 99%

“…In recent years, it is known that the octanol/water partition coefficient has become a key parameter in the environmental science of organic compounds research. It should be noted that since the human body is made from water and lipids, therefore, Octanol/water partition coefficient is very important factor in biological, toxicological and environmental area [4][5][6]. As you know, the experimental methods of Log P, e. g. shake flask, reversed phase thin layer chromatography and high performance liquid chromatography (HPLC) are not always available.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Coefficient Partition Prediction of Saturated Monocarboxylic Acids Using the Molecular Descriptors

Mohammaei¹,

Mohammadinasab²

2018

J. Chil. Chem. Soc.

View full text Add to dashboard Cite

Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure-property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its structure represented by the structural indices. For example, QSPR methods are applied for the prediction of octanol-water partition coefficient of an organic compound. In this study, the relationship between the octanol/water coefficient partition and molecular descriptors was investigated. Also, the multiple linear-regression method based on QSPR methodology was applied to predict the Log P of saturated mono-carboxylic acids C 1-C 22. On the other hand, the relation [ Log P =-0.426 (Platt) + 0.190 (V/ A°3)-0.155 (Max.P.A/ A°2)-1.914 (X)-1.576 ; N = 22, R 2 = 0.995 , F = 917.005, DW=1.391] was generated for selected mono-carboxylic acids. The results of study indicated that the Platt, Randic, Volume and Maximum-Projection-Area descriptors have an important role in predicting the octanol/water coefficient partition of saturated monocarboxylic acids (C 1-C 22).

show abstract