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Our services for pharma


  • ICH M7 computational toxicology assessment for bacterial in vitro mutagenicity (Ames test) performed by expert rule-based and statistical-based (Q)SAR methodologies including expert review.

  • Integration of in silico methods (read-across and QSAR) in the impurity qualification process.

  • Safety/risk assessment.

Extractables and leachables

  • Computational toxicology assessment of the potential genotoxicity.

  • Integration of in silico toxicology predictions for potential toxic effects (e.g. irritation, sensitization) in the risk assessment process.

  • Safety/risk assessment.

Safety assessment in preclinical drug development

  • (Q)SAR and read-across for the indentification of flags of potential toxic effects and prediction of major toxicological endpoints.

Tools that we mainly employ are:

  • Leadscope Model Applier

  • Lhasa (Derek and Sarah)

Training on in silico toxicology methods and their integration in a safety assessment process is provided.

In Silico Toxicology

  • In silico toxicology (also referred to as computational toxicology) aims at predicting toxicity generally from chemical structure.

  • In silico toxicology includes category formation (grouping) and read-across, Structure-Activity Relationship (SAR), Quantitative Structure-Activity Relationship (QSAR), and Expert Systems.

  • In silico toxicology methods play a crucial role to generating additional information for complementing and ultimately enhancing or supporting a risk assessment, including an understanding of the structural and/or mechanistic basis that may contribute ideas for the rational design of new chemicals, development of a testing strategy or an overall weight-of-evidence evaluation.


Myatt, G. et al. (2018). In silico toxicology protocols. Regul Toxicol Pharmacol, 96, 1-17.

Pavan, M. et al. (2016). The consultancy activity on in silico models for genotoxic prediction of pharmaceutical impurities. In: Benfenati E. (eds) In Silico Methods for Predicting Drug Toxicity. Methods in Molecular Biology, vol 1425. Humana Press, New York, NY

Bassan A., Worth A. P. (2007). Computational Tools for Regulatory Needs. In: Ekins S. (eds) Risk Assessment For Pharmaceutical And Environmental Chemicals, , Wiley & Sons, Inc.

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