Ve_Honda2019.R
In httk: High-Throughput Toxicokinetics

## ----setup, include=FALSE, eval = TRUE----------------------------------------
knitr::opts_chunk$set(echo = TRUE, fig.width=6, fig.height=5)

## ----clear_memory, eval = TRUE------------------------------------------------
rm(list=ls()) 

## ----runchunks, eval = TRUE---------------------------------------------------
# Set whether or not the following chunks will be executed (run):
execute.vignette <- FALSE

## ----InitialPrep, eval = execute.vignette-------------------------------------
#  library(data.table)
#  library(magrittr)
#  library(ggplot2)
#  library(httk)

## ----MakeTable, eval = execute.vignette---------------------------------------
#  armitage.dt <- copy(armitage_input)
#  armitage.dt[,well_number:=384] %>%
#    .[,option.bottom:=TRUE] %>%
#    .[,option.plastic:=TRUE] %>%
#    .[,Tsys:=37] %>%
#    .[,Tref:=298.15] %>%
#    .[,FBSf:=0.1] %>%
#    .[,nomconc:=50]
#  
#  # Make sure we have data for the chemical:
#  armitage.dt <- subset(armitage.dt,casrn%in%get_cheminfo())
#  # These chemicals are missing water solubilities:
#  armitage.dt <- subset(armitage.dt,!(casrn%in%c("71751-41-2","34590-94-8","141517-21-7")))
#  
#  armitage.dt2 <- armitage_estimate_sarea(tcdata = armitage.dt)
#  armitage_output1 <- armitage_eval(tcdata = armitage.dt2[,ac50:=50])
#  armitage_output2 <- armitage_eval(tcdata = armitage.dt2[,ac50:=1])
#  armitage_output3 <- armitage_eval(tcdata = armitage.dt2[,ac50:=0.001])
#  

## ----MakePlot, echo=TRUE, eval = execute.vignette-----------------------------
#  armitage_output <- rbind(armitage_output1[,xfill:="50 \U00B5M"],
#                           armitage_output2[,xfill:="1 \U00B5M"],
#                           armitage_output3[,xfill:="1 nM"])
#  armitage_output[,xfill:=factor(xfill,levels=c("50 \U00B5M","1 \U00B5M","1 nM"))]
#  
#  ggplot(armitage_output) +
#    geom_point(aes(x=gkow,y=log10(ccells/MW*1e9),color=xfill),shape=1) +
#    labs(color=expression("AC"["50"]),x="log P", y = "log(ng chemical/g cells)") +
#    theme_bw()