Determination of sets of solute descriptors from chromatographic measurements

Abraham, Michael H.; Ibrahim, Adam; Zissimos, Andreas M.

doi:10.1016/j.chroma.2003.12.004

Cited by 878 publications

(711 citation statements)

References 88 publications

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“…(2) are solute descriptors as follows. 10,11 E is the solute excess molar refraction in units of (cm 3 mol -1 )/10, S is the solute dipolarity/polarizability, A and B are the overall or summation hydrogen bond acidity and basicity, V is the McGowan characteristic volume 27 in units of (cm 3 mol -1 )/100, and L is the logarithm of the gas to hexadecane partition coefficient at 298 K.…”

Section: Methodsmentioning

confidence: 99%

Solvation parameters for mercury and mercury(ii) compounds: calculation of properties of environmental interest

et al. 2008

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Descriptors have been determined for four inorganic mercury(II) species and for seventeen organic mercury(II) species, using experimental literature data. These descriptors can then be used in equations that we have already set out in order to estimate a large number of physicochemical properties. These include the water to octanol partition coefficient and the gas to water partition coefficient. For the organic mercury(II) species, including dimethylmercury and the methylmercury(II) halides, the latter has been estimated over the temperature range 273-373 K.Eqn ( 2) is used for gas to solvent partitions, as log K s , where K s is defined similarly to K w . Both eqn (1) and eqn (2) can be used for the gas to water partition. The independent variables in eqn (1) and eqn (2) are solute descriptors as follows. 10,11 E is the solute excess molar refraction in units of (cm 3 mol À1 )/10, S is the solute dipolarity/polarizability, A and B are the overall or summation hydrogen bond acidity and basicity, V is the McGowan characteristic volume 27 in units of (cm 3 mol À1 )/100, and L is the logarithm of the gas to hexadecane partition coefficient at 298 K.The use of eqn (1) and eqn (2) in the determination of descriptors has been described in detail, 10,11 and numerous examples are available. [28][29][30][31][32] Equations on the lines of eqn (1) and eqn (2) are set

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Section: Methodsmentioning

confidence: 99%

Solvation parameters for mercury and mercury(ii) compounds: calculation of properties of environmental interest

et al. 2008

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“…Eq. (2) is mostly used for processes that involve the transfer of a VOC from the gas phase to some condensed phase (Abraham, 1993;Abraham et al 2004). …”

Section: Sensory Irritation Thresholds Sitmentioning

confidence: 99%

“…The independent variables in Eq. (2) are VOC descriptors as follows (Abraham, 1993;Abraham et al 2004): E is the VOC excess molar refractivity in units of (cm 3 mol -1 )/10, S is the VOC dipolarity/ polarizability, and A and B are the overall or summation hydrogen bond acidity and basicity of the VOC. L is the logarithm of the VOC gas-hexadecane partition coefficient at 25 o C, and functions as a descriptor of the size of the VOC.…”

Section: Y = C + E E + S S + Amentioning

confidence: 99%

“…The descriptors of the VOCs are obtained from various physicochemical properties, including gas chromatography, gas to solvent and water to solvent partitions, as set out before (Abraham, 1993;Abraham et al 2004). In addition, commercial software is available for the calculation of the VOC descriptors just from structure (Absolv, 2014).…”

Section: Y = C + E E + S S + Amentioning

confidence: 99%

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An assessment of air quality reflecting the chemosensory irritation impact of mixtures of volatile organic compounds

Abraham

Gola

Cometto‐Muñiz

2016

Environment International

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“…The descriptors were obtained exactly as described before, using various types of experimental data, including water to solvent partitions, gas to solvent partitions, solubility, and chromatographic data. 34 Solute descriptors used in the present study are all based on experimental data. There is also commercial software 35 and several published estimation schemes [36][37][38][39] available for calculating the numerical values of solute descriptors from molecular structural information if one is unable to find the necessary partition, solubility, and/or chromatographic data.…”

Section: Introductionmentioning

confidence: 99%

Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles

Sprunger

Acree

Abraham

2007

J. Chem. Inf. Model.

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Data have been assembled from the published literature on the water-to-micellar sodium dodecyl sulfate (SDS) partition coefficient data for more than 200 compounds and on the gas-to-micellar SDS partition coefficient data for more than 140 compounds. It is shown that an Abraham solvation equation with only five descriptors can be used to correlate the observed partition coefficient data to within a standard deviation of 0.22 log units. Micellar electrokinetic chromatographic (MEKC) retention factor data measured on a micellar SDS pseudostationary phase was also gathered from the literature. The water-to-micellar SDS partition coefficient and MEKC retention factor data were combined into a single database and correlated with the Abraham model. The derived correlation described the 486 experimental values to within a standard deviation of 0.15 log units. The micellar SDS system has been compared to various liquid phases in terms of solubility of gases and vapors and has been shown to be a very selective systemsmore so than room-temperature ionic liquids.

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Determination of sets of solute descriptors from chromatographic measurements

Cited by 878 publications

References 88 publications

Solvation parameters for mercury and mercury(ii) compounds: calculation of properties of environmental interest

Solvation parameters for mercury and mercury(ii) compounds: calculation of properties of environmental interest

An assessment of air quality reflecting the chemosensory irritation impact of mixtures of volatile organic compounds

Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles

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