httk (version 2.6.0)

calc_ionization: Calculate the ionization.

Description

This function calculates the ionization of a compound at a given pH. The pKa's are either entered as parameters or taken from a specific compound in the package. The arguments pKa_Donor and pKa_Accept may be single numbers, characters, or vectors. We support characters because there are many instances with multiple predicted values and all those values can be included by concatenating with commas (for example, pKa_Donor = "8.1,8.6". Finally, pka_Donor and pKa_Accept may be vectors of characters representing different chemicals or instances of chemical parameters to allow for uncertainty analysis. A null value for pKa_Donor or pKa_Accept is interpretted as no argument provided, while NA is taken as no equlibria

Usage

calc_ionization(
  chem.cas = NULL,
  chem.name = NULL,
  dtxsid = NULL,
  parameters = NULL,
  pH = NULL,
  pKa_Donor = NULL,
  pKa_Accept = NULL
)

Value

fraction_neutral

fraction of compound neutral

fraction_charged

fraction of compound charged

fraction_negative

fraction of compound negative

fraction_positive

fraction of compound positive

fraction_zwitter

fraction of compound zwitterionic

Arguments

chem.cas

Either the chemical name or the CAS number must be specified.

chem.name

Either the chemical name or the CAS number must be specified.

dtxsid

EPA's 'DSSTox Structure ID (https://comptox.epa.gov/dashboard) the chemical must be identified by either CAS, name, or DTXSIDs

parameters

Chemical parameters from a parameterize_MODEL function, overrides chem.name and chem.cas.

pH

pH where ionization is evaluated.

pKa_Donor

Compound H dissociation equilibirum constant(s). Overwrites chem.name and chem.cas.

pKa_Accept

Compound H association equilibirum constant(s). Overwrites chem.name and chem.cas.

Author

Robert Pearce and John Wambaugh

Details

The fractions are calculated by determining the coefficients for each species and dividing the particular species by the sum of all three. The positive, negative and zwitterionic/neutral coefficients are given by: $$zwitter/netural=1$$ $$for(iin1:pkabove)negative=negative+{10}^{(}i\ast pH-pKa1-...-pKai)$$ $$for(iin1:pkbelow)positive=positive+{10}^{(}pKa1+...+pKai-i\ast pH)$$ where i begins at 1 and ends at the number of points above(for negative) or below(for positive) the neutral/zwitterionic range. The neutral/zwitterionic range is either the pH range between 2 pKa's where the number of acceptors above is equal to the number of donors below, everything above the pKa acceptors if there are no donors, or everything below the pKa donors if there are no acceptors. Each of the terms in the sums represent a different ionization.

References

pearce2017evaluationhttk

strope2018highhttk

Examples

# Donor pKa's 9.78,10.39 -- Should be almost all neutral at plasma pH:
out <- calc_ionization(chem.name='bisphenola',pH=7.4)
print(out)
out[["fraction_neutral"]]==max(unlist(out))

# Donor pKa's 9.78,10.39 -- Should be almost all negative (anion) at higher pH:
out <- calc_ionization(chem.name='bisphenola',pH=11)
print(out)
out[["fraction_negative"]]==max(unlist(out))

# Fictitious compound, should be almost all all negative (anion):
out <- calc_ionization(pKa_Donor=8,pKa_Accept="1,4",pH=9)
print(out)
out[["fraction_negative"]]>0.9

# Donor pKa 6.54 -- Should be mostly negative (anion):
out <- calc_ionization(chem.name='Acephate',pH=7)
print(out)
out[["fraction_negative"]]==max(unlist(out))

#Acceptor pKa's "9.04,6.04"  -- Should be almost all positive (cation) at plasma pH:
out <- calc_ionization(chem.cas="145742-28-5",pH=7.4)
print(out)
out[["fraction_positive"]]==max(unlist(out))

#Fictious Zwitteron:
out <- calc_ionization(pKa_Donor=6,pKa_Accept="8",pH=7.4)
print(out)
out[["fraction_zwitter"]]==max(unlist(out))