Reply to comments of Endo and Goss concerning “development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients”

Grubbs, Laura M.; Achi, Sai S.; Acree, William E.; Abraham, Michael H.

doi:10.1016/j.fluid.2010.03.020

Cited by 4 publications

(2 citation statements)

References 15 publications

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“…Further investigation, however, is needed to elucidate whether such a fragment approach can be extended to the prediction of solvent parameters for other types of solvents. 126,127 So far, no general model is in sight for prediction of all system parameters for a given system.…”

Section: Ee Ss Aa Bb Vv Logmentioning

confidence: 99%

“…They assumed that system parameters can be obtained by summing empirically fitted fragment constants for CH 3 , CH 2 , CH, C, and OH. Further investigation, however, is needed to elucidate whether such a fragment approach can be extended to the prediction of solvent parameters for other types of solvents. , So far, no general model is in sight for prediction of all system parameters for a given system.…”

Section: System Parameters Relevant For Environmental Chemistrymentioning

confidence: 99%

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Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Endo

Goss

2014

Environ. Sci. Technol.

280

197

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Partitioning behavior of organic chemicals has tremendous influences on their environmental distribution, reaction rates, bioaccumulation, and toxic effects. Polyparameter linear free energy relationships (PP-LFERs) have been proven to be useful to characterize the equilibrium partitioning of organic chemicals in various environmental and technical partitioning systems and predict the respective partition coefficients. Over the past decade, PP-LFER solute descriptors for numerous environmentally relevant organic chemicals and system parameters for environmentally important partitioning systems have been determined, extending substantially the applicability of the PP-LFER approaches. However, the information needed for the use of PP-LFERs including descriptors and parameters is scattered over a large number of publications. In this work, we review the state of the art of the PP-LFER approaches in environmental chemical applications. The solute descriptors and system parameters reported in the literature and the availability of their database are summarized, and their calibration and prediction methods are overviewed. We also describe tips and pitfalls associated with the use of the PP-LFER approaches and identify research needs to improve further the usefulness of PP-LFERs for environmental chemistry.

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Section: Ee Ss Aa Bb Vv Logmentioning

confidence: 99%

Section: System Parameters Relevant For Environmental Chemistrymentioning

confidence: 99%

Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Endo

Goss

2014

Environ. Sci. Technol.

280

197

View full text Add to dashboard Cite

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Estimation of Abraham solvation equation coefficients for hydrogen bond formation from Abraham solvation parameters for solute acidity and basicity

Noort

2013

Chemosphere

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Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents

Grubbs

Saifullah

Rosa

et al. 2010

Fluid Phase Equilibria

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Gas-to-liquid and water-to-liquid partition coefficients have been compiled for more than 2800 different solute-solvent combinations. Solutes considered include acyclic monofunctional alkanols, dialkyl ethers, alkyl alkanoates and alkanones, as well difunctional alkoxyalcohols.Both sets of partition coefficients were analyzed using the Abraham solvation parameter model with fragment-specific equation coefficients. The derived equations correlated the experimental gas-to-alcohol and water-to-alcohol partition coefficient data to within 0.15 and 0.16 log units, respectively. The fragment-specific equation coefficients that have been calculated for the CH 3 , CH 2 , CH, C, OH, O, C(O)O and C=O fragment groups can be combined to yield expressions capable of predicting the partition coefficients of solutes in other anhydrous alkanol, dialkyl ether, alkyl alkanolate, alkanone and alkoxyalkanol solvents.

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Reply to comments of Endo and Goss concerning “development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients”

Cited by 4 publications

References 15 publications

Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

Estimation of Abraham solvation equation coefficients for hydrogen bond formation from Abraham solvation parameters for solute acidity and basicity

Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents

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