Skip to contents

Define a pesticide with physico-chemical and toxicity properties

Source: R/chem--s3-class.R
chemical.Rd

Creates a list of parameters that define a pesticide or chemical substance, including its identity, degradation rates, sorption properties, and toxicity to aquatic organisms.

Usage

chemical(
  display_name,
  tmoa_id,
  MW = 330,
  sol_ppm = 500,
  koc_cm3_g = 200,
  fet_cm = 0.2,
  kf_day = 0.2,
  kw_day = 0.05,
  ks_sat_day = 0.05,
  ks_unsat_day = 0.05,
  kw_temp = 20,
  ks_sat_temp = 20,
  ks_unsat_temp = 20,
  Q10_kw = 2.58,
  Q10_ks_sat = 2.58,
  Q10_ks_unsat = 2.58,
  ssd_acute_mu = 7.5,
  ssd_acute_sigma = 2.5,
  ssd_chronic_mu = 4.5,
  ssd_chronic_sigma = 2.5,
  pnec_acute_ug_L = 1,
  pnec_chronic_ug_L = 1
)

Arguments

display_name

[character(1)]
The common name of the chemical (e.g., "Acetamiprid").

tmoa_id

[character(1)]
Identifier for the toxic mode of action (e.g., "NicotinicAcetylcholine").

MW

[numeric(1)]
Molecular weight in grams per mole.

sol_ppm

[numeric(1)]
Water solubility.

koc_cm3_g

[numeric(1)]
Organic carbon-water partition coefficient (Koc).

fet_cm

[numeric(1)]
Fraction of pesticide washed off from foliage per cm of rainfall.

kf_day

[numeric(1)]
Degradation rate in foliage.

kw_day

[numeric(1)]
Degradation rate in the water column.

ks_sat_day

[numeric(1)]
Degradation rate in saturated sediment.

ks_unsat_day

[numeric(1)]
Degradation rate in unsaturated sediment.

kw_temp

[numeric(1)]
Reference temperature for kw (degradation rate in water).

ks_sat_temp

[numeric(1)]
Reference temperature for ks_sat (degradation rate in saturated sediment).

ks_unsat_temp

[numeric(1)]
Reference temperature for ks_unsat (degradation rate in unsaturated sediment).

Q10_kw

[numeric(1)]
Q10 coefficient for temperature correction of degradation in water.

Q10_ks_sat

[numeric(1)]
Q10 coefficient for temperature correction in saturated sediment.

Q10_ks_unsat

[numeric(1)]
Q10 coefficient for temperature correction in unsaturated sediment.

ssd_acute_mu

[numeric(1)]
Mean (log10 scale) of the acute species sensitivity distribution. The unit of this input (log10(microgram/liter)) is interpreted as follows: the base 10 exponential of the input is the median (according to the acute SSD) concentration in micrograms per liter.

ssd_acute_sigma

[numeric(1)]
Standard deviation (log10 scale) of the acute species sensitivity distribution.

ssd_chronic_mu

[numeric(1)]
Mean (log10 scale) of the chronic species sensitivity distribution. The unit of this input (log10(microgram/liter)) is interpreted as follows: the base 10 exponential of the input is the median (according to the chronic SSD) concentration in micrograms per liter.

ssd_chronic_sigma

[numeric(1)]
Standard deviation (log10 scale) of the chronic species sensitivity distribution.

pnec_acute_ug_L

[numeric(1)]
Predicted No Effect Concentration used for the computation of acute risk quotients.

pnec_chronic_ug_L

[numeric(1)]
Predicted No Effect Concentration used for the computation of chronic risk quotients.

Value

An object of class erahumed_chemical.

Details

If not explicitly specified, default values will be used for all parameters except display_name and tmoa_id. These defaults are intended to represent typical or illustrative values and do not correspond to any specific real-world chemical. They are provided solely for convenience in prototyping or testing.

For a detailed explanation of chemical parameters, their meaning, units, and role in the model, see the Chemical parameters section of the user manual.