Estimate one chemical — epi_submit • ComptoxR

Usage

epi_submit(
  smiles = NULL,
  cas = NULL,
  modules = NULL,
  chemicalName = NULL,
  logKow = NULL,
  molecularWeight = NULL,
  waterSolubilityMgPerL = NULL,
  waterSolubility = NULL,
  waterSolubilityProvider = "wskow",
  vaporPressureMmHg = NULL,
  subcooledVaporPressureMmHg = NULL,
  henryAtmM3PerMol = NULL,
  logKoa = NULL,
  koc = NULL,
  meltingPointC = NULL,
  boilingPointC = NULL,
  vaporPressureTemperatureC = 25,
  aopRateConstant = NULL,
  biowinScore = NULL,
  biowin3 = NULL,
  biowin5 = NULL,
  removeMetals = TRUE,
  tspUgPerM3 = 80,
  theta = 0.00010836,
  waterConcentrationMgPerCm3 = NULL,
  waterConcentrationMgPerLiter = NULL,
  eventFrequencyPerDay = NULL,
  exposureDurationYears = NULL,
  exposureFrequencyDaysPerYear = NULL,
  skinSurfaceAreaCm2 = NULL,
  bodyWeightKg = NULL,
  averagingTimeDays = NULL,
  fractionAbsorbed = NULL,
  eventDurationHours = NULL,
  userKpCmPerHour = NULL,
  halfLifeHoursPrimaryClarifier = NULL,
  halfLifeHoursAerationVessel = NULL,
  halfLifeHoursSettlingTank = NULL,
  halfLifeAir = NULL,
  halfLifeWater = NULL,
  halfLifeSoil = NULL,
  halfLifeSediment = NULL,
  emissionRateAir = NULL,
  emissionRateWater = NULL,
  emissionRateSoil = NULL,
  emissionRateSediment = NULL,
  advectionTimeAir = NULL,
  advectionTimeWater = NULL,
  advectionTimeSoil = NULL,
  advectionTimeSediment = NULL,
  ohConcentrationE6OhPerCm3 = NULL,
  ozoneConcentrationE11MolPerCm3 = NULL,
  daylightHours = 12,
  riverWindMPerSec = NULL,
  riverCurrentMPerSec = NULL,
  riverDepthMeters = NULL,
  lakeWindMPerSec = NULL,
  lakeCurrentMPerSec = NULL,
  lakeDepthMeters = NULL,
  carbonChainLength = NULL,
  mainCarbons = NULL,
  branchedCarbons = NULL,
  branches = NULL,
  propoxyGroups = NULL,
  ethoxylate = NULL,
  amineNitrogens = NULL,
  cationAnionRatio = NULL,
  mw500Percentage = NULL,
  mw1000Percentage = NULL,
  averageMolecularWeight = NULL,
  useSmiles = NULL,
  solubilityType = NULL,
  polymerType = NULL
)

Arguments

smiles: SMILES; required when cas is absent.
cas: CAS Registry Number; required when smiles is absent.
modules: Comma-separated canonical public module names; defaults to all. Array order does not control scientific precedence: selected modules run in canonical dependency order, with waterSolubilityProvider controlling the shared WSKOW/WaterNT choice. Exact implementation IDs are accepted for CLI parity but public names are the durable HTTP contract.
chemicalName: Optional parameter
logKow: Optional parameter
molecularWeight: Optional resolved molecular weight in g/mol. Together with positive vapor pressure and water solubility, it enables the HENRYWIN VP/WSOL candidate; Bond and Group require only SMILES.
waterSolubilityMgPerL: Optional resolved water solubility in mg/L. A positive VP/WSOL/MW triplet enables the HENRYWIN VP/WSOL candidate; omission does not prevent Bond or Group estimation.
waterSolubility: Optional parameter
waterSolubilityProvider: Selects the source used for downstream resolved water solubility. Both WSKOW and WaterNT independent results remain visible when all modules run.. Options: wskow, waternt (default: wskow)
vaporPressureMmHg: Optional resolved vapor pressure in mmHg. A positive VP/WSOL/MW triplet enables the HENRYWIN VP/WSOL candidate; omission does not prevent Bond or Group estimation.
subcooledVaporPressureMmHg: Optional parameter
henryAtmM3PerMol: Optional parameter
logKoa: Optional parameter
koc: Optional parameter
meltingPointC: Optional parameter
boilingPointC: Optional parameter
vaporPressureTemperatureC: Compatibility field for the maintained fixed-temperature MPBPVP calculation. Only 25 °C is accepted.. Options: 25 (default: 25)
aopRateConstant: Optional parameter
biowinScore: Optional parameter
biowin3: Optional parameter
biowin5: Optional parameter
removeMetals: Whether BIOWIN removes selected metal and salt counterions; model default is true. (default: TRUE)
tspUgPerM3: Total suspended particulate matter in ug/m3; AEROWIN default is 80. (default: 80)
theta: Combined Junge-Pankow cTheta in Pa (not particle surface-area Theta); AEROWIN default is 0.00010836 Pa. (default: 0.00010836)
waterConcentrationMgPerCm3: Optional parameter
waterConcentrationMgPerLiter: Optional parameter
eventFrequencyPerDay: Optional parameter
exposureDurationYears: Optional parameter
exposureFrequencyDaysPerYear: Optional parameter
skinSurfaceAreaCm2: Optional parameter
bodyWeightKg: Optional parameter
averagingTimeDays: Optional parameter
fractionAbsorbed: Optional parameter
eventDurationHours: Optional parameter
userKpCmPerHour: Optional parameter
halfLifeHoursPrimaryClarifier: Optional parameter
halfLifeHoursAerationVessel: Optional parameter
halfLifeHoursSettlingTank: Optional parameter
halfLifeAir: Optional parameter
halfLifeWater: Optional parameter
halfLifeSoil: Optional parameter
halfLifeSediment: Optional parameter
emissionRateAir: Optional parameter
emissionRateWater: Optional parameter
emissionRateSoil: Optional parameter
emissionRateSediment: Optional parameter
advectionTimeAir: Optional parameter
advectionTimeWater: Optional parameter
advectionTimeSoil: Optional parameter
advectionTimeSediment: Optional parameter
ohConcentrationE6OhPerCm3: Optional parameter
ozoneConcentrationE11MolPerCm3: Optional parameter
daylightHours: Atmospheric daylight period in hours; AOPWIN default is 12.. Options: 12, 24 (default: 12)
riverWindMPerSec: Optional parameter
riverCurrentMPerSec: Optional parameter
riverDepthMeters: Optional parameter
lakeWindMPerSec: Optional parameter
lakeCurrentMPerSec: Optional parameter
lakeDepthMeters: Optional parameter
carbonChainLength: Optional parameter
mainCarbons: Optional parameter
branchedCarbons: Optional parameter
branches: Optional parameter
propoxyGroups: Optional parameter
ethoxylate: Optional parameter
amineNitrogens: Optional parameter
cationAnionRatio: Optional parameter
mw500Percentage: Optional parameter
mw1000Percentage: Optional parameter
averageMolecularWeight: Optional parameter
useSmiles: Optional parameter
solubilityType: Optional parameter
polymerType: Optional parameter

Value

Returns a list with result object

API stage

This wrapper was generated from the public API schema.

Examples

if (FALSE) { # \dontrun{
epi_submit(smiles = "CCO")
} # }