Journal ArticleDOI
Empirical regressions between system parameters and solute descriptors of polyparameter linear free energy relationships (PPLFERs) for predicting solvent-air partitioning
Reads0
Chats0
TLDR
In this paper, empirical regressions are used to predict the equilibrium partitioning of solutes between two phases, referred to as a system, which is the case in which the relationship between solute and solvent properties is most clear.About:
This article is published in Fluid Phase Equilibria.The article was published on 2021-07-15. It has received 7 citations till now.read more
Citations
More filters
Journal ArticleDOI
Correlation of Surface Tension of Mono-Solvents at Various Temperatures
TL;DR: In this paper , the surface tension of solvents at different temperatures with their solvation parameters was used to develop a model based on the van-t Hoff equation by multiple linear regression.
Journal ArticleDOI
Experimental Determination of Air/Water Partition Coefficients for 21 Per- and Polyfluoroalkyl Substances Reveals Variable Performance of Property Prediction Models.
TL;DR: In this paper , hexadecane/air/water partition coefficients (KHxd/w) were measured with batch partition, shared-headspace, and modified variable phase ratio headspace methods.
References
More filters
Journal ArticleDOI
Compilation of Henry's law constants (version 4.0) for water as solvent
TL;DR: According to Henry's law, the equilibrium ratio between the abundances in the gas phase and in the aqueous phase is constant for a dilute solution as discussed by the authors, and a compilation of 17 350 values of Henry's Law constants for 4632 species, collected from 689 references is available at http://wwwhenrys-law.org
Journal ArticleDOI
Principles of QSAR models validation: internal and external
TL;DR: Evidence is presented that only models that have been validated externally, after their internal validation, can be considered reliable and applicable for both external prediction and regulatory purposes.
Journal ArticleDOI
Determination of sets of solute descriptors from chromatographic measurements
TL;DR: It is concluded that for processes that entail transfer of a solute from one phase to another, only a small number of solute descriptors is needed to provide a reasonably accurate analysis of the process.
Journal ArticleDOI
Hydrogen bonding. Part 34. The factors that influence the solubility of gases and vapours in water at 298 K, and a new method for its determination
TL;DR: In this article, the authors used the relationship Lw=L16/P where Lw is the Ostwald solubility coefficient on hexadecane at 298 K.
Journal ArticleDOI
OPERA models for predicting physicochemical properties and environmental fate endpoints
Kamel Mansouri,Kamel Mansouri,Kamel Mansouri,Christopher M. Grulke,Richard S. Judson,Antony J. Williams +5 more
TL;DR: This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes and uses data from the publicly available PHYSPROP database, a set of 13 common physicochemical and environmental fate properties.
Related Papers (5)
A general linear free energy relationship for predicting partition coefficients of neutral organic compounds.
Model Performances Evaluated for Infinite Dilution Activity Coefficients Prediction at 298.15 K
Thomas Brouwer,Boelo Schuur +1 more