Calculation of tissue-plasma partition coefficient

It calculates tissue-plasma partition coefficient using the specified prediction method and the human physiology dataset

Usage

Kpcoeff(logP, pKa, fup, BP, type = 3, pred = "P&T", dattype = 0)

Arguments

logP: partition coefficient (octanol-to-water)
pKa: Acid dissociation constant (for ampholyte or zwitterion, enter Acid pKa first)
fup: Plasma unbound fraction
BP: Blood-to-plasma ratio
type: Neutral(1)/acid(2)/base(3)/diprotic acid(4)/diprotic base(5)/zwitterion(ampholyte)(6)
pred: Prediction method (Poulin&Theil - "P&T", Rowland&Rowdgers - "R&R", Berezhesky - "Berez", PKsim - "pksim", Schmitt - "Schmitt")
dattype: Human physiology dataset(0 - original dataset, 1 - unified dataset)

Value

A list of partition coefficient in each organ

Examples

Kpcoeff(2.6, 2, 0.9, 1.5, 2, "P&T", 0)
#> $Kpad
#> [1] 0.1726856
#> 
#> $Kpbo
#> [1] 10.93641
#> 
#> $Kpbr
#> [1] 10.14611
#> 
#> $Kpgu
#> [1] 8.035035
#> 
#> $Kphe
#> [1] 2.669521
#> 
#> $Kpki
#> [1] 3.994929
#> 
#> $Kpli
#> [1] 6.421211
#> 
#> $Kplu
#> [1] 1.124014
#> 
#> $Kpmu
#> [1] 4.04225
#> 
#> $Kpsp
#> [1] 4.067257
#> 
#> $Kpsk
#> [1] 4.864476
#> 
Kpcoeff(2.6, c(1.1, 8), 0.5, 1, 6, "R&R", 1)
#> $Kpad
#> [1] 0.2700184
#> 
#> $Kpbo
#> [1] 0.3179436
#> 
#> $Kpbr
#> [1] 0.4037195
#> 
#> $Kphe
#> [1] 0.4498692
#> 
#> $Kpki
#> [1] 0.4317482
#> 
#> $Kpgu
#> [1] 0.4346524
#> 
#> $Kpli
#> [1] 0.3936475
#> 
#> $Kplu
#> [1] 0.4558495
#> 
#> $Kpmu
#> [1] 0.3834829
#> 
#> $Kpsk
#> [1] 0.4481513
#> 
#> $Kpsp
#> [1] 0.4178313
#>