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Link the "Lipophilicity" parameter used in reactions with the molecule parameter #3032

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PavelBal opened this issue Dec 18, 2024 · 0 comments
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@PavelBal
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When creating a total hepatic clearance process for a compound, a lipophilicity value is used to calculate certain parameters:

image

When the process is created, the lipophilicity is taken from the compound. However, if the lipophilicity is changed later on (e.g., in a parameter identification), the value in the reaction is not adjusted, leading to a wrong IVIVE.

I propose to implement the lipophilicity value in the reaction as a formula referencing the lipophilicity of the compound.

What is not entirely clear to me - should the parameters Blood/Plasma concentration ratio and Partition coefficient (water/protein) be dependent on the partitioning calculation method selected for the simulation? @Proen1 @StephanSchaller what do you think?

Open-Systems-Pharmacology/MoBi#1328

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