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Simulation aided solvent selection for robust impurity rejection by crystallization

By Dr. Yuriy Abramov, Exe. Director of CC&DS, J-Star Research

Regulatory expectations for control of impurities in new drugs have been established through ICH guidelines. The most efficient approach to impurity rejection is provided by API crystallization. Computational applications are highly desirable to guide crystallization design for fast-paced projects.1 Novel impurity uptake computational model is proposed, which considers solvent, lattice-substitution and doping level contributions to impurity incorporation into crystal structure during crystallization. Application of the model for impurities rejection from various APIs, including investigational oncology drug candidate MRTX849, is presented.

1. Abramov, Y.A. Cryst. Growth Des. 2018, 18, 1208−1214.
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