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Determination of the Absorption, Translocation, and Distribution of Imidacloprid in Wheat
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Molecular Dynamics and Diffusion in Amorphous Solid Dispersions Containing Imidacloprid.

Ali Mansuri1,2, Philipp Münzner3, Anrika Heermant1

  • 1Department of Biochemical and Chemical Engineering, TU Dortmund University, 44227 Dortmund, Germany.

Molecular Pharmaceutics
|March 17, 2023
PubMed
Summary

This study introduces experimental methods using dielectric spectroscopy and rheology to measure active ingredient diffusion in amorphous solid dispersions. It quantizes diffusion coefficients and viscosity near the glass transition, aiding formulation development.

Keywords:
copovidonediffusion coefficientglass transitionimidaclopridmolecular interactionsmolecular mobilityrelaxationsolid dispersion

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Pharmaceutical Sciences

Background:

  • Amorphous solid dispersions (ASDs) are crucial for enhancing drug solubility and bioavailability.
  • Estimating the self-diffusion coefficient of active ingredients (AI) in ASDs near the glass transition is vital for predicting long-term stability and performance.
  • Existing methods for diffusion analysis in ASDs are limited, especially under conditions relevant to storage and processing.

Purpose of the Study:

  • To develop and validate an experimental toolbox for estimating AI self-diffusion coefficients in single-phase ASDs near the glass transition temperature (Tg).
  • To investigate the application of dielectric spectroscopy (DS) and oscillatory rheology for characterizing diffusion and material properties in ASDs.
  • To explore the phase behavior and intermolecular interactions within an active ingredient-polymer system.

Main Methods:

  • Utilized dielectric spectroscopy (DS) to determine reorientational and structural (α-)relaxation time constants.
  • Employed oscillatory rheology to measure viscoelastic structural relaxation time constants and extract viscosity and fragility index.
  • Applied a modified Almond-West (AW) formalism and the fractional Stokes-Einstein (F-SE) relation for AI diffusion coefficient estimation.
  • Determined the phase diagram using differential scanning calorimetry (DSC) and investigated intermolecular interactions via mid-infrared (IR) spectroscopy.

Main Results:

  • Established a narrow range for AI self-diffusion coefficients (10^-18–10^-20 m^2 s^-1) at Tg for imidacloprid (IMI) in copovidone (PVP/VA) up to 60 wt% IMI.
  • Quantified dispersion viscosity at Tg between 10^8 and 10^10 Pa s.
  • Observed weak hydrogen bonding between AI and polymer, and suppressed AI-AI hydrogen bonding due to spatial separation.
  • Phase diagram analysis indicated modest melting point depression, consistent with weak intermolecular interactions.

Conclusions:

  • The developed experimental toolbox using DS and rheology effectively estimates AI diffusion coefficients in ASDs near Tg.
  • The study provides crucial insights into the relationship between molecular mobility, viscosity, and diffusion in amorphous systems.
  • Findings contribute to a better understanding of phase behavior and intermolecular interactions, essential for designing stable and effective ASD formulations.