Advanced In Silico Toxicology Solutions Tailored to Your Needs

ToxHub provides advanced in silico toxicology solutions to assess chemical safety and predict potential risks, employing both commercial and non commercial tools. These data-driven approaches support regulatory compliance and enhance product development efficiency.

In Silico Toxicity Assessments – (Q)SAR

We provide in silico predictions for different contexts, such as pharmaceuticals, medical devices, cosmetics, food, agrochemicals and REACH purposes. ToxHub’s services include QSAR -based (eco)toxicological hazard profiling using:

  • Publicly available tools: QSAR ToolBox, Vega, ToxTree, OPERA, Danish QSAR Database, EpiSuite, and SwissADME; 
  • Commercial tools: DEREK NexusTM, SARAH NexusTM (provided by Lhasa Ltd.)

Predict the potential toxicity of substances, including metabolites and impurities

Skin Sensitization assessment

Integrated New Approach Methodologies (NAMs)-based assessment of skin sensitization potential combining in silico tools, read-across strategies and targeted in vitro tests, including evaluation of dermal absorption properties.

Applicable to:

  • Extractables and leachables (E&L) for pharmaceuticals and medical devices
  • Cosmetic ingredients
  • Flavouring substances
  • Data poor substances for PDE derivation and occupational exposure limit (OEL) determination

genotoxicity assessment

  • Drug process impurities genotoxicity assessment according to ICH M7 using complementary QSAR methodologies.
  • Extractables and leachables (E&L) genotoxicity assessment for pharmaceuticals  based on ICH M7 principles and the upcoming ICH Q3E guideline and for medical devices according to ISO 10993.
  • Early stage in silico toxicological screening to support the development and selection of new active pharmaceutical ingredients (APIs).
  • Preliminary toxicological assessment of new cosmetic ingredients using integrated in silico and NAMs-based approaches
  • Food flavourings genotoxicity assessment through combined in silico methodologies and expert review
  • Non intentionally added substances (NIAS), integrated genotoxicity assessment using commercial and non commercial QSAR platforms

read-across

  • Non-genotoxic impurity qualification according to the EMA Reflection Paper on the qualification of non-mutagenic impurities, using read-across, weight of evidence and integrated toxicological assessment approaches to support scientifically justified safety evaluations while minimizing additional animal testing
  • ECHA compliant read-across strategy development, including analogue identification, similarity assessment, mechanistic justification, uncertainty analysis and endpoint specific toxicological evaluation for data poor substances under REACH and related regulatory frameworks
  • Acceptable intake (AI) derivation for N-nitrosamines, including NDSRIs and small molecule nitrosamines, using structure activity relationships, carcinogenicity data, read-across and regulatory guideline based approaches
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Get in Touch for a Tailored In Silico Strategy

Let’s discuss how ToxHub can support your chemical safety assessment.