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Related Concept Videos

Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent – the...
Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism01:21

Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism

Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
Colloidal precipitates01:09

Colloidal precipitates

The high insolubility of some precipitates can result in an unfavorable relative supersaturation. This can lead to colloidal particles with a large surface-to-mass ratio, where adsorption is promoted. For instance, in the precipitation of silver chloride, silver ions are adsorbed on the surface of the colloidal particles, forming a primary layer. This layer attracts ions of opposite charge (such as nitrate ions), forming a diffuse secondary layer of adsorbed ions. This electric double layer...
Solution Formation02:16

Solution Formation

There is no one solvent that can dissolve every type of solute. Some substances that readily dissolve in a certain solvent might be insoluble in a different solvent. A simple way to predict which substances dissolve in which solvent is the phrase "like dissolves like". This means that polar substances, such as salt and sugar, dissolve in a polar substance like water. In contrast, non-polar substances are more soluble in non-polar solvents such as carbon tetrachloride.
This selective solubility...
Precipitation Processes01:12

Precipitation Processes

The experimental conditions in a gravimetric analysis should be optimized to maximize the particle size and purity of the obtained precipitate. Ideally, the concentration of the precipitating reagent should be low with effective stirring to maintain low relative supersaturation for the growth of large crystals. In homogeneous precipitation, the precipitant is slowly generated by a chemical reaction in the solution to avoid local reagent excesses. For example, urea decomposes gradually to...

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Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
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Published on: February 4, 2021

Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation.

Yuriy A Abramov1, Christoph Loschen, Andreas Klamt

  • 1Pfizer Global Research and Development, Groton, Connecticut, USA. yuriy.a.abramov@pfizer.com

Journal of Pharmaceutical Sciences
|July 24, 2012
PubMed
Summary

The conductor-like screening model for real solvents (COSMO-RS) accurately predicts active pharmaceutical ingredient (API) cocrystallization and coformer solubility. This computational approach efficiently identifies promising coformers and suitable solvents, reducing experimental efforts.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Pharmaceutical sciences

Background:

  • Cocrystallization is crucial for improving active pharmaceutical ingredient (API) properties.
  • Predictive modeling can accelerate the discovery of new cocrystal systems.
  • Identifying suitable coformers and solvents is essential for successful cocrystal formation.

Purpose of the Study:

  • To evaluate the conductor-like screening model for real solvents (COSMO-RS) for screening API cocrystal formers.
  • To assess the capability of COSMO-RS in predicting API solubility enhancement by coformers.
  • To determine the utility of COSMO-RS for identifying solvents that minimize solvate formation.

Main Methods:

  • Utilized the conductor-like screening model for real solvents (COSMO-RS) implemented in COSMOtherm software.
  • Calculated excess enthalpy (H(ex)) between API-coformer mixtures to predict cocrystallization tendency.
  • Applied COSMO-RS to rank coformers for API solubility improvement and identify non-solvate-forming solvents.

Main Results:

  • COSMO-RS accurately and efficiently screened coformers for API cocrystallization.
  • The model provided reasonable rankings for coformers enhancing API solubility.
  • COSMO-RS successfully identified solvents with low tendency to form solvates with APIs.
  • The approach was validated using axitinib and benzimidazole fungicides.

Conclusions:

  • COSMO-RS is a valuable tool for the predictive screening of API cocrystal systems.
  • This method streamlines the identification of optimal coformers and solvents, reducing experimental workload.
  • COSMO-RS facilitates focused experimental efforts for efficient cocrystal development and solubility enhancement.