Provides methods to use bootstrapping to quantify uncertainty in fitting 'ToxCast' concentration response data. Data is stored in memory, written to file, or stored in 'MySQL' or 'MongoDB' databases.
toxboot is a package used to quantify uncertainty in the USEPA's ToxCast data using bootstrap methods. There are three main steps:
Two included datasets, erl3data and erl5data, let you perform all steps of the analysis and learn how to use the package. For complete functionality, install the ToxCast MySQL Database to gain access to all available concentration response data.
There are multiple options for how to store the results. When running
toxbootmc() functions you pass a parameter destination that can have one of 4 values:
Options for mongo or mysql require some configuration.
For bootstrapping a large number of curves, or performing a large number of resamples per curve, the suggested destination is
mongo. This package uses
rmongodb as the package to communicate with a Mongo database. Authentication and connection parameters for the MongoDB are managed with
toxbootConf and related functions. Users of the
tcpl package will be familiar with these settings.
toxboot you can setup these parameters:
library(toxboot)toxbootConf(mongo_host = "188.8.131.52",db = "bootstrap",DBNS = "bootstrap.prod_external_invitrodb_v2",user = "username",pass = "password")
You can view the current parametes with
toxbootConfList, save them to the configuration file with
toxbootConfSave, and load from the configuration file with
toxbootConfLoad. The configuration file can be reset to the installation defaults of
toxbootConfList(show.pass = TRUE)toxbootConfSave()toxbootConf(mongo_host = NA,DBNS = NA,user = NA,pass = NA,db = NA)toxbootConfList(show.pass = TRUE)toxbootConfLoad()toxbootConfList(show.pass = TRUE)
The design and implementation of
tcplConf so that users familiar with the
tcpl package will find it easy to use. Note however that
toxbootConf is used only to manage MongoDB parameters. Unlike
toxboot stores MySQL parameters differently as explained in the next section.
Authentication and connection parameters are handled using a MySQL configuration file as recommended by the
RMySQL package. This file can be used to maintain all of your MySQL parameters, which can then be accessed by name.
[toxboot] user = username password = password host = website.com database = dev_toxboot
This package will use the group named
toxboot for connection parameters.
toxbootMysqlCreateTable will create and format the correct table. Use caution as this will drop the table if it already exists.
Using the included data, and keeping everything in memory, explore the uncertainty in potency for all curves that flagged as active:
m4ids <- erl5data[hitc == 1L, m4id]dat <- toxbootmc(dat = erl3data,boot_method = "smooth",m4ids = m4ids,cores = 8,destination = "memory",replicates = 100) %>%toxbootHitParamCI(erl5data)ggplot(dat, aes(x = modl_ga, group = m4id)) +stat_ecdf() +theme_bw()
Then, plot the bootstrap curves for a single curve (see vignette for code and more examples).
A real world example pulling from the ToxCast database using MongoDB to store the results would run as the following.
assay_names <- c("NVS_NR_bER","OT_ER_ERaERa_1440","ATG_ERa_TRANS_up","TOX21_ERa_LUC_BG1_Agonist","ACEA_T47D_80hr_Positive")aeid_table_full <- tcplLoadAeid()aeid_table <- aeid_table_full[aenm %in% assay_names]aeids <- aeid_table[, aeid]dat_to_boot <- toxbootQueryToxCast(aeids = aeids)toxbootmc(dat = dat_to_boot,boot_method = "smooth",cores = 40,destination = "mongo",replicates = 1000)fields <- c("m4id", "max_med", "hill_ga", "hill_gw", "hill_tp", "hill_aic","gnls_ga", "gnls_gw", "gnls_tp", "gnls_la", "gnls_lw", "gnls_aic","cnst_aic")dat_L5 <- tcplLoadData(5L, fld = "aeid", val = aeids, type = "mc")dat <- toxbootGetMongoFields(aeid = aeids, fields = fields) %>%toxbootHitParamCI(dat_L5)