QSPR study of the Henry’s law constant for heterogeneous compounds

Polymeric Membranes with Selective Solution‐Diffusion for Intercepting Volatile Organic Compounds during Solar‐Driven Water Remediation

“…As the third step of desorption is much faster than the previous two steps, the dissolution and diffusion behavior of the molecules are therefore, the determining factors of the entire process. Dissolution is a thermodynamic process, which can be described by Henry's law, [62,63] while diffusion, as a dynamic process, conforms to Fick's law. [64,65] Consequently, the permeate flux is described by the following equation:…”

Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?

“…Instrumental problems, detection limits of low concentrations of hydrophobic compounds, and other factors make the experimental determination of the constants of Henry's law difficult and expensive. 1,2…”

Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors

“…20 Rigorous validation and a well-defined applicability domain are the critical components for the future success of a QSPR/QSAR model, regardless of model structure or fitting technique. 21,22 QSPR/QSAR modelling plays a significant role in predicting various physicochemical properties 23 that is evident from the numerous reports available in the literature such as pK a , 24 aqueous solubility, 25 melting point, 26,27 flammability limit, 28 soil sorption coefficient, 29 refractive indices, 30,31 adsorption coefficient, 32 octanol-air partition coefficients, 33 Henry's law constant, 34 dielectric constant, 35 critical temperature, decomposition temperature, 36,37 thermal conductivity, 38 viscosity, enthalpy of vaporisation, 39 Gibbs free energy of solvation 40 and sublimation, 41 enthalpy of formation, 42 heat capacity (C) at variable temperatures 43 and many others. Gibb's free energy of activation (DG ‡ ) is an important physicochemical property for dynamic systems and QSPR/QSAR provides an accurate, robust and reliable mathematical equation to predict its values.…”