QUANTITATIVE <i>IN SILICO</i> ANALYSIS OF RETENTION IN NORMAL PHASE LIQUID CHROMATOGRAPHY

Hanai, Toshihiko

doi:10.1080/10826070903523649

Cited by 4 publications

(4 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, the alkyl bonded phase is dense; therefore, it was suitable for the analysis of the retention times of flat molecules such as phenolic compounds [39]. An alkyl-bonded poly silicone dioxide phase was constructed and applied to analyze phenolic compounds [40,41], acidic drugs [42], basic drugs [43], and aromatic acids as well as chromatographic behavior of steroids in normal-phase (nonaqueous HILIC) [44]. Furthermore, a large sp 3 atom, lead, was used to build a model homogeneous phase, and the mew model phases were used to analyze the retention data of acidic drugs measured using a pentyl-and an octyl-bonded silica gels was analyzed.…”

Section: Mihb = Hb (Molecule A) + Hb (Molecule B) -Hb (Molecule a Andmentioning

confidence: 99%

Fundamental Properties of Packing Materials for Liquid Chromatography

Hanai¹

2019

Separations

Self Cite

View full text Add to dashboard Cite

The high performance of chemically-modified silica gel packing materials is based on the utilization of pure silica gels. Earlier silica gels used to be made from inorganic silica; however, nowadays, silica gels are made from organic silanes. The surface smoothness and lack of trace metals of new silica gels permits easy surface modifications (chemical reactions) and improves the reproducibility and stability. Sharpening peak symmetry is based on developing better surface modification methods (silylation). Typical examples can be found in the chromatography of amitriptyline for silanol testing and that of quinizarin for trace metal testing. These test compounds were selected and demonstrated sensitive results in the measurement of trace amounts of either silanol or trace metals. Here, we demonstrate the three-dimensional model chemical structures of bonded-phase silica gels with surface electron density for easy understanding of the molecular interaction sites with analytes. Furthermore, a quantitative explanation of hydrophilic and hydrophobic liquid chromatographies was provided. The synthesis methods of superficially porous silica gels and their modified products were introduced.

show abstract

Section: Mihb = Hb (Molecule A) + Hb (Molecule B) -Hb (Molecule a Andmentioning

confidence: 99%

Fundamental Properties of Packing Materials for Liquid Chromatography

Hanai¹

2019

Separations

Self Cite

View full text Add to dashboard Cite

show abstract

“…The retention times of various compounds [alkanes, alkenes, alkanols, fatty acid methylesters and polycyclic aromatic hydrocarbons (PAHs)] on both methylsilicone and polyethyleneglycol phases were successfully predicted with high precision based on the combination of MI energy and the molecular properties of the analytes. The correlation coefficients were 0.99 for methylsilicone (CPSil5, DB1) and 0.98 for polyethylene glycol phases (CPWAX, DBWAX), respectively (7).…”

Section: Introductionmentioning

confidence: 95%

“…However, the retention of triterpenes in normal-phase liquid chromatography using silica gel is not simply related to the direct MI energy values and is affected by the desorption power of the organic solvent. The correlation between the log k and MI energy values has been improved by including the solvent effects obtained from the analyte-solvent complexes (13).…”

Section: Introductionmentioning

confidence: 99%

Quantitative in silico Analysis of Organic Modifier Effect on Retention in Reversed-Phase Liquid Chromatography

Hanai¹

2013

Journal of Chromatographic Science

View full text Add to dashboard Cite

Retention times in reversed-phase liquid chromatography were quantitatively analyzed in silico using alkanes as standard compounds, much like they have been used for Kovats indices in gas chromatography. The molecular interaction energy was calculated between an analyte and a model hydrophobic phase using a molecular mechanics program. The solvation energy was calculated between an analyte and a model solvent phase. The correlation coefficients between the log k values and the combined molecular interaction and solvation energy values were 0.97 (n = 18) for alkanes, alkanols, alkylbenzenes and polycyclic aromatic hydrocarbons.

show abstract

“…However, the alkyl bonded phase is dense; therefore, it supported for flat molecules such as phenolic compounds [21] . The alkyl-bonded polysiloxane support [16,22] was applied to analyze retention times in reversed-phase liquid chromatography of phenolic compounds [23] , acidic drugs [24] , basic drugs [25] and aromatic acids [26] , and in normal-phase liquid chromatography [27] .…”

Section: Introductionmentioning

confidence: 99%

In Silico Chromatography: Modeling a New Support for Alkyl-Bonded Phases and a Solvent Phase

Hanai¹,

Internationals²

2017

JABST

Self Cite

View full text Add to dashboard Cite

Chromatography is a tool to measure molecular interactions, and computational chemistry is a tool to explain molecular interactions. Therefore, reversed-phase liquid chromatography of acidic drugs using a pentyl- and an octyl-bonded silica gels was quantitatively analyzed in silico. A model pentyl- and an octyl-bonded silica gel and a methanol phases were constructed for docking with acidic drugs. Molecular interaction energy values based on van der Waals energy were obtained after docking an acidic drug into the model pentyl- or octyl-phases. Solvent effects, hydrogen bonding, and electrostatic energy values were obtained after docking an acidic drug onto the model methanol phase. Chromatographically measured log k values were correlated with the sum of van der Waals, hydrogen bonding, and electrostatic energy values. The correlation coefficient between the log k values measured using the pentyl-bonded silica gel phase and the molecular interaction energy values was 0.95 (n = 20); that between the log k values measured using the octyl-bonded silica gel and the molecular interaction energy values was 0.95 (n = 20).

show abstract

QUANTITATIVE IN SILICO ANALYSIS OF RETENTION IN NORMAL PHASE LIQUID CHROMATOGRAPHY

Cited by 4 publications

References 6 publications

Fundamental Properties of Packing Materials for Liquid Chromatography

Fundamental Properties of Packing Materials for Liquid Chromatography

Quantitative in silico Analysis of Organic Modifier Effect on Retention in Reversed-Phase Liquid Chromatography

In Silico Chromatography: Modeling a New Support for Alkyl-Bonded Phases and a Solvent Phase

Contact Info

Product

Resources

About