Estimation of the environmental properties of compounds from chromatographic measurements and the solvation parameter model

Poole, Colin F.; Ariyasena, Thiloka C.; Lenca, Nicole

doi:10.1016/j.chroma.2013.05.045

Cited by 165 publications

(69 citation statements)

References 206 publications

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“…In order to compare different chromatography systems against one another, Lázaro et al developed a method in which the distance between normalized vectors for each system serves as a quantitative measure of similarity [23][24][25][26]. LSER system coefficients were normalized and represented as unit vectors projecting in 5-dimensional space.…”

Section: Lser System Coefficient Normalization and Vector Analysismentioning

confidence: 99%

Estimation of alkane–water logP for neutral, acidic, and basic compounds using an alkylated polystyrene-divinylbenzene high-performance liquid chromatography column

Jensen¹,

Gary

2015

Journal of Chromatography A

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Section: Lser System Coefficient Normalization and Vector Analysismentioning

confidence: 99%

Estimation of alkane–water logP for neutral, acidic, and basic compounds using an alkylated polystyrene-divinylbenzene high-performance liquid chromatography column

Jensen¹,

Gary

2015

Journal of Chromatography A

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“…(1) given solute. The method has been described in considerable detail [8][9][10][11], especially by Clarke and Mallon [11] who give a number of specific examples.…”

Section: Methodsmentioning

confidence: 99%

On the solubility of quercetin

Abraham

Acree

2014

Journal of Molecular Liquids

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There is considerable disagreement over the solubility of quercetin in water. Experimental values of log Cw with Cw in mol/L range from -2.52 to -5.89, a difference of over three log units. We have applied a methodology based on linear free energy equations for water-solvent and gassolvent partitions to study solubilities. These are related to partition coefficients through Ps = Cs/Cw where Cs and Cw are solubilities of a given solute in a solvent and in water. We find that known solubilities of quercetin in methanol and ethanol at 298 K and a known water-solvent partition coefficient can be accommodated in the same model if the water solubility at 298 K, as log Cw, is taken as -3.90, that is near to the middle of the range of experimental values. Our model successfully predicts solubilities of quercetin in water-ethanol mixtures near to the ethanol rich mixtures.

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“…We use the term "ions" for permanent ions such as Na + and Cl − , and the term "ionic species" for ions derived from protonation of basic compounds and deprotonation of acidic compounds. The compound descriptors for neutral molecules are obtained from a variety of experimental processes, as explained in a number of reviews Clarke and Mallon, 2012;Poole et al, 2013), and Abraham and Acree have reviewed the methods used to obtain descriptors for ions and ionic species (Abraham and Acree, 2016). The coefficients (c, e, s, a, b, v, j + and j -) in Eq.…”

Section: Methods Lfer Modelmentioning

confidence: 99%

An equation for the prediction of human skin permeability of neutral molecules, ions and ionic species

Zhang

Abraham

Liu

2017

International Journal of Pharmaceutics

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Accepted ManuscriptThis is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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Estimation of the environmental properties of compounds from chromatographic measurements and the solvation parameter model

Cited by 165 publications

References 206 publications

Estimation of alkane–water logP for neutral, acidic, and basic compounds using an alkylated polystyrene-divinylbenzene high-performance liquid chromatography column

Estimation of alkane–water logP for neutral, acidic, and basic compounds using an alkylated polystyrene-divinylbenzene high-performance liquid chromatography column

On the solubility of quercetin

An equation for the prediction of human skin permeability of neutral molecules, ions and ionic species

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