View source: R/get_physchem_param.R
get_physchem_param | R Documentation |
This function retrieves physico-chemical properties ("param") for the
chemical specified by chem.name or chem.cas from the table
chem.physical_and_invitro.data
. This
function is distinguished from get_invitroPK_param
in that
there are no species-specific values. Physically meaningful values for
ionization equilibria are NA/none (that is, no ionization), a single value,
or a series of values separated by commas. If logMA (log10 membrane affinity)
is NA, we use calc_ma() to predict it later on in the model parameterization
functions.
get_physchem_param(param, chem.name = NULL, chem.cas = NULL, dtxsid = NULL)
param |
The desired parameters, a vector or single value. |
chem.name |
The chemical names that you want parameters for, a vector or single value |
chem.cas |
The chemical CAS numbers that you want parameters for, a vector or single value |
dtxsid |
EPA's 'DSSTox Structure ID (https://comptox.epa.gov/dashboard) the chemical must be identified by either CAS, name, or DTXSIDs |
Note that this function works with a local version of the
chem.physical_and_invitro.data
table to allow users to
add/modify chemical
data (for example, adding new data via add_chemtable
or
loading in silico predictions distributed with httk via
load_sipes2017
, load_pradeep2020
,
load_dawson2021
, or load_honda2023
).
User can request the following via argument param (case-insensitive):
Parameter | Description | Units |
MW | Molecular weight | g/mole |
pKa_Donor | Hydrogen donor ionization equilibria (acidic pKa) | pH |
pKa_Accept | Hyrdogen acceptor ionization equilibria (basic pKa | pH |
logMA | log10 Membrane Affinity | unitless |
logP | log10 Octanol:Water Partition Coefficient (hydrophobicity) | unitless |
logPwa | log10 Water:Air Partition Coefficient | unitless |
logHenry | log10 Henry's Law Constant | atm-m3/mole |
logWSol | log10 Water Solubility | moles/L: Water solubility at 25C |
MP | Melting point | deg C |
The parameters, either a single value, a named list for a single chemical, or a list of lists
John Wambaugh and Robert Pearce
chem.physical_and_invitro.data
get_invitroPK_param
add_chemtable
get_physchem_param(param = 'logP', chem.cas = '80-05-7')
get_physchem_param(param = c('logP','MW'), chem.cas = c('80-05-7','81-81-2'))
# This function should be case-insensitive:
try(get_physchem_param(chem.cas="80-05-7","LogP"))
# Asking for a parameter we "don't" have produces an error:
try(get_physchem_param(chem.cas="80-05-7","MA"))
get_physchem_param(chem.cas="80-05-7","logMA")
# Ionization equilibria can be NA/none, a single value, or a series of values
# separated by commas:
get_physchem_param(chem.cas="80-05-7","pKa_Donor")
get_physchem_param(chem.cas="80-05-7","pKa_Accept")
get_physchem_param(chem.cas="71751-41-2","pKa_Donor")
get_physchem_param(chem.cas="71751-41-2","pKa_Accept")
# If logMA (log10 membrane affinity) is NA, we use calc_ma() to predict it
# in the parameterization functions:
get_physchem_param(chem.cas="71751-41-2","logMA")
parameterize_steadystate(chem.cas="71751-41-2")
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