Computer system and method for calculating a pharmacokinetic behavior of a chemical substance in insects
AssigneeBayer Aktiengesellschaft
InventorsStefan Willmann, Walter Schmitt
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Abstract
Computer system for calculating a pharmacokinetic behavior of a chemical substance in insects, comprising: a physiologically based pharmacokinetic simulation model (102) of an insect for predicting concentration/time profiles of the chemical substance in compartments of the insect, the simulation model having at least one parameter which is dependent on the substance, and a prediction module (110) for predicting the at least one parameter on the basis of a physicochemical property of the substance.
Claims27
A computer system for calculating a pharmacokinetic behavior of a chemical substance in an insect, comprising:
- a physiologically based pharmacokinetic simulation model (102) of said insect for predicting concentration/time profiles of the chemical substance in compartments of the insect, the simulation model having at least one parameter which is dependent on the substance,
- a prediction module (110) for predicting the at least one parameter on the basis of a physicochemical property of the substance.
Method for calculating a pharmacokinetic behavior of a chemical substance in insects, using a physiologically based pharmacokinetic simulation model of an insect for predicting concentration/time profiles of the chemical substance in compartments of the insect, the simulation model having at least one parameter which is dependent on the substance, comprising the following steps:
- input of a physicochemical property of the substance into a prediction module for predicting the at least one parameter for the substance,
- carrying out a simulation with the simulation model for predicting concentration/time profiles of the chemical substance on the basis of the predicted at least one parameter.
A digital storage medium having stored thereon a program for calculating a pharmacokinetic behavior of a chemical substance in insects with a physiologically based pharmacokinetic simulation model of an insect for predicting concentration/time profiles of the chemical substance in compartments of the insect, the simulation model having at least one parameter which is dependent on the substance, with the following steps:
- input of a physicochemical property of the substance into a prediction module for predicting the at least one parameter for the substance,
- carrying out a simulation with the aid of the simulation model for predicting concentration/time profiles of the chemical substance one the basis of the predicted at least one parameter.
Digital storage medium according to claim 29, wherein said prediction module comprises a calculation function for calculating the parameters from the lipophilicity and/or the molecular weight of the substance.
Dependencies are inferred from the claim text.