QSPR models for water solubility of ammonium hexafluorosilicates: analysis of the effects of hydrogen bonds

Bis(2‐, 3‐, 4‐carboxyethylpyridinium) hexafluorosilicates as potential caries prophylactic agents

“…Gelmboldt, [ 37 ] on the basis of qualitative arguments, assumed that it is an effect of H‐bonds that have a decisive impact on the WS of the compounds of this type, while an impact of lipophilic–hydrophilic balance is not so important. In Gelmboldt et al, [ 38 ] within the framework of the constructed 2D QSPR models, an analysis of the influence of various physicochemical factors on the WS of AHFSs was carried out, and the results indicate a more modest contribution of the effects of H‐bonds to solubility (10%) as compared with the one assumed in Gelmboldt. [ 37 ] In this case, the effect of lipophilicity is significantly less (only 3%), and more important are the van der Waals interactions (19%), electrostatic effects (27%), and effects of the cation structure (Dragon's topological indices, [ 38 ] 39%).…”

Хемоінформатика Як Ефективний Інструмент Прогнозування І Конструювання Нових Речовин З Комплексом Необхідних Властивостей

“…З іншого боку, QSPR-дослідження водної розчинності деяких гетариламонієвих солей гексафторкремнієвої кислоти виявили несподіваний ефект -групи, що є донорами водневого зв'язку, не сприяють, а навпаки, перешкоджають розчинності. Ми показали, що причиною такого незвичайного явища є водневі зв'язки груп OH-, COOH-, NH-, NH 2 -органічної частини солі з атомами фтору аніона (SiF 6 ) -, які зміцнюють зв'язок між катіоном і аніоном і, відповідно, перешкоджають дисоціації солі та її розчинності у воді [3].…”

Simplex representation of molecular structure as universal QSAR/QSPR tool

“…Lipophilicity and water solubility [44], [66][67][68][69][70][71][72] Luminescent properties [73] Thermodynamic properties [74][75][76][77][78][79][80] Properties of ionic compounds and materials [81], [82] Properties of nanosystems [63], [83], [84] The concept of chiral simplexes helped us to understand these problems. As a mathematical object, a simplex is a ndimensional polyhedron, which is a convex shell (n+1) of points (vertexes of simplex) that do not lie in the (n-1)-dimensional plane [85].…”

“…The complex salts, ammonium hexafluorosilicates [71], proved to be interesting objects for the study of aqueous solubility. Understanding that the presence of hydrophilic groups plays a key role in H-bonding and increases the aqueous solubility of compounds, we paid special attention to the influence of hydrogen bonds in the dissolution process.…”

“…The conclusions readily apply to organic compounds but are complicated when considering organic salts or ammonium compounds [99]. [71] worked to develop SiRMS QSPR models to screen for the water solubility of ammonium hexafluorosilicates and to These interpretations coincide with generally accepted physico-chemical theories surrounding the effect of ammonium cations on the water solubility of the corresponding salts along with qualitative data of previous experimental works.…”