Related Experiment Video
Updated: Aug 14, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
QSPR analysis for infinite dilution activity coefficients of organic compounds
1University of Tartu, 2 Jakobi str., Tartu, 51014, Estonia. kaido@alfanet.ee
Abstract:
A quantitative structure-property relationship study of the infinite-dilution activity coefficients for a set of 38 organic compounds in ionic liquids such as 1-methyl-3-ethylimidazolium bis((trifluoromethyl)sulfonyl)imide, 1,2-dimethyl-3-ethylimidazolium bis((trifluoromethyl)-sulfonyl)imide, and 4-methyl-N-butylpyridinium tetrafluoroborate. QSPR study was carried out using the CODESSA PRO program. A general three-parameter QSPR model was obtained. Three orthogonal theoretical molecular descriptors satisfactorily correlate with the activity coefficients. The descriptors, such as the complementary information content, the fractional partial negative surface area and the count of hydrogen donor sites describe the dilution process in ILs.
Related Concept Videos
Thermodynamics: Activity Coefficient
The activity coefficient is a measure of the deviation from ideal behavior. When the ionic strength of the solution is minimal, the activity coefficient of an ionic species is close to unity, making...
Factors Affecting Activity Coefficient
The activity coefficient value for an ion is close to one when the solution has almost zero ionic strength, i.e., when the solution shows close to ideal behavior. As the ionic strength of the solution increases from 0 to 0.1 mol/L, a decrease in the...
Reaction Quotient
Solubility Equilibria
The...
Precipitation of Ions
The equation that describes the equilibrium between solid calcium carbonate and its solvated ions is:
Drug Dissolution: Requirements and Profile Comparison

