In silico and QSAR

Citoxlab – Your one-stop CRO for chemicals, agrochemicals and biocides

When an adverse biological reaction is detected, you need to have an understanding of the mechanism. For chemical structures under development, or where observations in toxicity studies require further explanation, an in silico QSAR assessment can enable you to understand a potential relationship between the chemical, its substructures and any adverse toxicological activity.

Citoxlab has extensive experience in QSAR evaluations of chemical structures for agrochemical, chemical and biocide industries. We use appropriate systems to evaluate potential adverse biological effects, such as genotoxicity, skin sensitization, carcinogenicity, reprotoxicity and organ toxicity. Agrochemical substances require extensive QSAR evaluation for :

  • Impurities
  • Animal metabolites
  • Plant metabolites
  • Ground water chemical products

Under REACH regulations, and for all biocides, an in silico QSAR approach is applied for explosive and oxidizing potential. The QSAR result determines whether an experimental phase is required. Other physicochemical parameters can also be assessed by QSAR when necessary.

Investigations are tailored to your requirements. To find out how QSAR can help your compound or product development project, please give us a call.