Solvation descriptors for ferrocene, and the estimation of some physicochemical and biochemical properties

Abraham, Michael H.; Benjelloun-Dakhama, Nora; Gola, Joelle M. R.; Acree, William E.; Cain, William S.; Cometto‐Muñiz, J. Enrique

doi:10.1039/b004291i

Cited by 86 publications

(68 citation statements)

References 26 publications

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“…The method was originally developed by Kamlet and Taft 6,7 and further refined and applied by Abraham and co-workers 8 who have applied it to numerous solutes. These studies include the solubilities of anthracene, 9 phenanthrene, 9 trans-stilbene, 10 hexachlorobenzene, 9 ferrocene, 11 fullerene C 60 , 12 diuron, 13 and monuron. 13 The LSER MLR model utilizes several characteristics that account for the solvent/solute polarizability, dipolarity, volume, hydrogen bond acidity, and hydrogen bond basicity.…”

Section: Introductionmentioning

confidence: 99%

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A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

Katritzky

Oliferenko²,

Oliferenko³

et al. 2003

J. Chem. Inf. Comput. Sci.

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As part of our general QSPR treatment of solubility (started in the preceding paper), we now present quantitative relationships between solvent structures and the solvation free energies of individual solutes. Solvation free energies of 80 diverse organic solutes are each modeled in a range from 15 to 82 solvents using our CODESSA PRO software. Significant correlations (in terms of squared correlation coefficient) are found for all the 80 solutes: the best fit is obtained for n-propylamine (R 2 ) 0.996); the lowest R 2 corresponds to toluene (0.604).

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Section: Introductionmentioning

confidence: 99%

“…11 A comprehensive experimental study of ferrocene solubilities performed by Acree and co-workers 25 correlated ferrocene solubilities in 42 organic solvents using MOT with an average absolute deviation of 3.7%.…”

Section: Introductionmentioning

confidence: 99%

A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

Katritzky

Oliferenko²,

Oliferenko³

et al. 2003

J. Chem. Inf. Comput. Sci.

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“…Molecular connectivity indexes ( 2 X, 3 X, 4 X) and Molecular valence connectivity indexes ( 2 X v , 3 X v , 4 X v ) were calculated with the software of Molecular Modeling Pro (version 3.01, ChemSW Software Inc., http://www.chemsw.com). The calculation of dipolarity/ polarizability parameter(S) and solute excess molar refractivity (E) is referred to Abraham et al (2000) and Zissimos et al (2002).…”

Section: Methodsmentioning

confidence: 99%

Evaluation of Combined Toxicity of Phenols and Lead to Photobacterium phosphoreum and Quantitative Structure–Activity Relationships

Zhao

Yuan

et al. 2009

Bull Environ Contam Toxicol

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The combined toxicity of lead (Pb) and nine phenols were measured. The result indicated that the combined toxicity is not only dependent on the Pb concentrations but also on the positions of substituted groups of phenols. Quantitative structure-activity relationship equations were built from the combined toxicity and physico-chemical descriptors of phenols in the different Pb concentrations. The combined toxicity was related to water solubility and the third order molecular connectivity index ((3)X) in low Pb concentration, to solute excess molar refractivity (E) and ionization constant (pKa) in medium Pb concentration and to dipolarity/polarizability (S) in high Pb concentration.

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“…It is important to note that the coefficients refer to hypothetical partitions between water or the gas phase and a "dry" solvent. More complete lists of systems, including partitions into "wet" solvents 3−8 and various biological systems 7 are available. Equations 1 and 2 can be applied to solubilities through eqs 3 and 4.…”

Section: Introductionmentioning

confidence: 99%

Deduction of Physicochemical Properties from Solubilities: 2,4-Dihydroxybenzophenone, Biotin, and Caprolactam as Examples

et al. 2015

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Solubilities of 2,4-dihydroxybenzophenone have been measured at 298 K in 19 organic solvents. Combination with a known value of the solubility in water enables corresponding partition coefficients from water to these solvents to be deduced. It is shown that solubilities, via the partition coefficients, can yield the Abraham descriptors for 2,4-dihydroxybenzophenone, and that these, in turn, can be used to estimate a very large number of further solubilities, partition coefficients, and values of biological and environmental properties. This method of extracting information from solubilities is further illustrated using literature data on solubilities of biotin and of caprolactam.

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Solvation descriptors for ferrocene, and the estimation of some physicochemical and biochemical properties

Cited by 86 publications

References 26 publications

A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

Evaluation of Combined Toxicity of Phenols and Lead to Photobacterium phosphoreum and Quantitative Structure–Activity Relationships

Deduction of Physicochemical Properties from Solubilities: 2,4-Dihydroxybenzophenone, Biotin, and Caprolactam as Examples

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