Recent publications available online

We previously conducted research on the application of in silico methods in the assessment of extractables and leachables (E&L) and are happy to say that the manuscripts which detail these assessments are now available online.

1. In silico assessment of biomolecule reactivity with leachables¹

This work presents a workflow for assessing potential leachable reactivity with biomolecule active pharmaceutical ingredients (APIs) such as peptides and RNA. The workflow includes the use of in silico tools as an early screening approach to identify leachables that may be of concern. The paper describes the validation of the approach by benchmarking in silico predictions for 22 E&L against experimentally determined chemical reactivity using insulin glargine as a model biomolecule.

2. In silico assessment of biomolecule reactivity with leachables²

This paper presents a characterization of the E&L chemical space and identifies structural classes of E&L chemicals that are present in a combined Extractables and Leachable Safety Information Exchange (ELSIE) Consortium and Product Quality Research Institute (PQRI) dataset. This characterization was followed by an assessment of the prevalence of potentially mutagenic compounds and high potent dermal sensitizers in the dataset.

We are very thankful to our collaborators for their contribution to these manuscripts. If you would like to discuss these topics further, please reach out to info@instem.com.

Author: Candice Johnson, PhD, Senior Research Scientist for Instem

References

1. Johnson, C., Kiehl, D., Christiaens, P., Jodar, F. S., Cuyvers, R., Bassan, A., Beilke, L., Bercu, J. P., Costelloe, T., Cross, K. P., Feilden, A., Filler, R., Lucas, M. F., Masuda-Herrera, M. J., Moghimi, M., Morley, N., Paskiet, D., Pavan, M., Pletz, J., … Myatt, G. J. (2023). In silico assessment of biomolecule reactivity with leachables. PDA Journal of Pharmaceutical Science and Technology, pdajpst.2022.012818. https://doi.org/10.5731/pdajpst.2022.012818
2. Johnson, C., Bassan, A., Kiehl, D., Paskiet, D., Pavan, M., Parris, P., Whelan, G., Burild, A., & Myatt, G. J. (2023). Characterizing extractables and leachables chemical space to support in silico toxicological hazard assessments. PDA Journal of Pharmaceutical Science and Technology, pdajpst.2022.012819. https://doi.org/10.5731/pdajpst.2022.012819