Computational Toxicology

HSL offers a wide ranging Computational Toxicology service which combines expertise in Pharmacokinetics, mathematical and computational modelling, in vitro toxicology and quantitative structure-activity relationships (QSAR). We develop and apply the latest techniques to deliver a range of tools for use in predictive toxicology and chemical toxicity risk assessment.

Graphical representation of a PBPK model for inhalation exposure to solvents

  PBPK Case Study

What services do we provide?
• Physiologically-based pharmacokinetic and pharmacodynamic (PBPK/PD) modelling.
• Probabilistic modelling and simulation.
• In vitro chemical metabolism and protein binding studies.
• QSAR for predicting kinetic and physico-chemical properties.
• Human studies in vivo.

In what areas do we specialise?
• Inter-species extrapolation.
• Intra-species variability.
• Route-to-route extrapolation.
• In vitro to in vivo scale up.
• Exposure/dose estimation.

Applications
• Regulatory Toxicology: Risk Assessment.
• Chemical Industry: Risk Assessment.
• Pharmaceutical Industry: Pre-clinical and Clinical drug development.

What are the benefits?
• Improved understanding of toxicology data.
• Reduced use of animals.
• Optimum use of in vitro / in vivo data.
• Better design of studies.
• A priori and predictive models.
• Estimates of target tissue dose.

Current projects include:
• Rapid generation of PBPK models.
• PBPK/PD modelling of organo-phosphate insecticides.
• QSAR of solvent metabolism.
• Computational modelling of human variability in susceptibility to chemical toxicity.
• Metabolic variability and solvent-alcohol interactions.

Further Details
Contact our Business Development Group by telephone (+44) 01298 218218, fax (+44) 01298 218822 or email hslinfo@hsl.gov.uk.

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