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Simcyp Rat Simulator
Simcyp Rat, a ‘virtual animal’ for in silico prediction of drug kinetics, is a module to integrate with the Simcyp Population-based ADME Simulator.
Key features of the Simcyp Rat Simulator include:
WBPBPK modelling
Simcyp Rat uses WBPBPK modelling to predict the pharmacokinetic behaviour of a compound in rat. Making use of tissue volumes, blood flows, tissue compositions and other physiological parameters in conjunction with in vitro experimental data allows the kinetics of a drug to be predicted. Users can select one of three administration routes – iv bolus, iv infusion or oral.
ADAM model
The advanced dissolution, absorption and metabolism (ADAM) model is a physiological model for drug absorption and metabolism in the gastrointestinal tract. This model takes account of physiological factors (e.g. gastrointestinal residence time, fluid dynamics, regional pH values, regional gut metabolism, food effects), physicochemical characteristics (e.g. solubility, permeability), and formulation factors (e.g. modified release dosage forms, particle size). It allows simulations to be performed in either fasted or fed states.
Prediction of clearance
In vivo hepatic clearance and first-pass gut metabolism can be extrapolated from data generated from commonly used in vitro systems.
Prediction of distribution
Tissue-plasma partition coefficients (Kp values) and volume of distribution can be predicted by two commonly used methods: Poulin & Theil (corrected by Berezhkovskiy) and Rodgers & Rowland.
Metabolite kinetics
Simcyp Rat has the capacity to model both the formation of a metabolite from its parent compound and its kinetics. It is particularly advantageous when the metabolite is active or reactive. The metabolite formation in the gut and liver are both accommodated.
Automated data import from Excel
A tool for automated compound data import from Excel has been developed. This tool facilitates handling of large numbers of compounds.
Figure 15 Predicted vs observed Vss (volume of distribution at steady state) in rat for 11 compounds.
P&T: Poulin and Theil; R&R: Rodgers & Rowland.
