Standartox

Standartox is a database and tool facilitating the retrieval of ecotoxicological test data. It is based on the EPA ECOTOX database as well as on data from several other chemical databases and allows users to filter and aggregate ecotoxicological test data in an easy way. It can either be accessed via http://standartox.uni-landau.de or this R-package standartox. Ecotoxicological test data is used in environmental risk assessment to calculate effect measures such as TU - Toxic Units or SSD - Species Sensitivity Distributions to asses environmental toxicity of chemicals.

The project lives in two repositories:

Installation

# install.packages('remotes')
remotes::install_github('andschar/standartox') # package not yet on CRAN

Functions

Standartox consists of the two functions stx_catalog() and stx_query(). The former allows you to retrieve a catalog of possible parameters that can be used as an input for stx_query(). The latter fetches toxicity values from the database.

stx_catalog()

The function returns a list of all possible arguments that can bes use in stx_query().

require(standartox)
catal = stx_catalog()
names(catal)
catal$endpoint # access the parameter endpoint
variable n n_total perc
NOEX 213692 558384 39
LOEX 173111 558384 32
XX50 171581 558384 31

stx_query()

The function allows you to retrieve filtered and aggregated toxicity data according to the parameters below.

parameter example
vers 20191212
casnr 50000, 95716, 95727
cname 2291, 4, 3
concentration_unit ug/l, mg/kg, g/m2
concentration_type active ingredient, formulation, total
chemical_role pesticide, herbicide, insecticide
chemical_class amide, aromatic, organochlorine
taxa species, genus, Fusarium oxysporum
trophic_lvl heterotroph, autotroph
habitat freshwater, terrestrial, marine
region america_north, europe, america_south
ecotox_grp invertebrate, plant, fungi
duration 24, 96
effect mortality, population, biochemistry
endpoint NOEX, LOEX, XX50
exposure aquatic, environmental, diet

You can type in parameters manually or subset the object returned by stx_catalog():

require(standartox)
cas = c(Copper2Sulfate = '7758-98-7',
        Permethrin = '52645-53-1',
        Imidacloprid = '138261-41-3')
# query
l = stx_query(cas = cas,
              endpoint = 'XX50',
              taxa = grep('Oncorhynchus', catal$taxa$variable, value = TRUE), # fish genus
              exposure = 'aquatic',
              duration = c(24, 120))

Important parameter settings

  • CAS (cas =) Can be input in the form of 7758-98-7 or 7758987
  • Endpoints (endpoint =) Only one endpoint per query is allowed:
  • If you leave a parameter empty Standartox will not filter for it

Query result

Standartox returns a list object with five entries.

  • l$filtred and l$filtered_all contain the filtered Standartox data set (the former only is a shorter and more concise version of the latter):
cas cname concentration concentration_unit effect endpoint
7758-98-7 cupric sulfate 1100.0 ug/l mortality XX50
7758-98-7 cupric sulfate 18.9 ug/l mortality XX50
7758-98-7 cupric sulfate 36.0 ug/l mortality XX50

  • l$aggregated contains the several aggregates of the Standartox data:

    • cname, cas - chemical identifiers
    • min - Minimum
    • tax_min - Most sensitive taxon
    • gmn - Geometric mean
    • amn - Arithmetic mean
    • sd - Standard Deviation of the arithmetic mean
    • max - Maximum
    • tax_max - Most insensitive taxon
    • n - Number of distinct taxa used for the aggregation
    • tax_all - Concatenated string of all taxa used for the aggregation
cname cas min tax_min gmn max
cupric sulfate 7758-98-7 6.813740e+01 Oncorhynchus clarkii 1.330055e+02 263.6153
imidacloprid 138261-41-3 2.291000e+05 Oncorhynchus mykiss 2.291000e+05 229100.0000
permethrin 52645-53-1 1.896481e+00 Oncorhynchus gilae 4.505877e+00 17.0000
  • l$id contains important data identifiers:
    • cname, cas
    • inchikey, inchi
    • result_id - result ID from the underlying data source (i.e. EPA)
    • species_number - taxon ID from the underlying data source (i.e. EPA)
    • ref_number - reference ID from the underlying data source (i.e. EPA)
cname cas result_id species_number ref_number
cupric sulfate 7758-98-7 114026 4 104
imidacloprid 138261-41-3 2109867 4 344
permethrin 52645-53-1 2103751 4 344
  • l$meta contains meta information on the request:
variable value
accessed 2020-06-02 10:05:51
standartox_version 20191212

Example: Oncorhynchus

Let’s say, we want to retrieve the 20 most tested chemicals on the genus Oncorhynchus. We allow for test durations between 48 and 120 hours and want the tests restricted to active ingredients only. Since we are only interested in the half maximal effective concentration, we choose XX50 as our endpoint. As an aggregation method we choose the geometric mean.

require(standartox)
l2 = stx_query(concentration_type = 'active ingredient',
               endpoint = 'XX50',
               taxa = grep('Oncorhynchus', catal$taxa$variable, value = TRUE), # fish genus
               duration = c(48, 120))

We subset the retrieved data to the 20 most tested chemicals and plot the result.

require(data.table)
dat = merge(l2$filtered, l2$aggregated, by = c('cas', 'cname'))
cas20 = l2$aggregated[ order(-n), cas ][1:20]
dat = dat[ cas %in% cas20 ]
require(ggplot2)
ggplot(dat, aes(y = reorder(cname, -gmn))) +
  geom_point(aes(x = concentration, col = 'All values'),
             pch = 1, alpha = 0.3) +
  geom_point(aes(x = gmn, col = 'Standartox value\n(Geometric mean)'),
             size = 3) +
  scale_x_log10(breaks = c(0.01, 0.1, 1, 10, 100, 1000, 10000),
                labels = c(0.01, 0.1, 1, 10, 100, 1000, 10000)) +
  scale_color_viridis_d(name = '') +
  labs(title = 'Oncorhynchus EC50 values',
       subtitle = '20 most tested chemicals',
       x = 'Concentration (ppb)') +
  theme_minimal() +
  theme(axis.title.y = element_blank())

Usage

We ask you to use the API service thoughtfully, which means to run the stx_query() only once and to re-run it only when parameters change or you want to query new versions. Here is an example of how to easily store the queried data locally from within R.

run = FALSE # set to TRUE for the first run
if (run) {
  l2 = stx_query(concentration_type = 'active ingredient',
                 endpoint = 'XX50',
                 taxa = grep('Oncorhynchus', catal$taxa$variable, value = TRUE), # fish genus
                 duration = c(48, 120))
  saveRDS(l2, file.path('path/to/directory', 'data.rds'))

} else {
  l2 = readRDS(file.path('path/to/directory', 'data.rds'))
}

# put rest of the script here
# ...

Article

The article on Standartox is published here.

Information

Contributors

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Check out our contribution guide here.

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