Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: no information available whether the calculation model is validated for the substance under investigation

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2014

Materials and methods

Model:
calculation according to Mackay, Level I
Calculation programme:
Estimation by calculation using the EQuilibrium Criterion model of Trent University, CA (EQC v2.02) for a Type 2 chemical.
Release year:
2 003

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): Cation of 1-Propanaminium, 2-hydroxy-N-(2-hydroxypropyl)-N,N-dimethyl-, esters with fatty acids, C16-18 (even numbered) and C18 unsatd., Me sulfates (salts)
- SMILES notation: C[N+](C)(CC(C)OC(=O)CCCCCCCCCCCCCCCCC)CC(C)OC(=O)CCCCCCCCCCCCCCCCC

Study design

Test substance input data:
- Molar mass: 761 g/mol
- Data temperature: 20
- Partition coefficients for Type 2:
- Air-Water: 1.68E-07
- Soil-Water (L/kg): 1099
- Sdiment-Water (L/kg): 981.6
- Suspended Particles-Water (L/kg): 491
- Fish-Water (L/kg): 13
- Aerosol-Water: 0.992
Environmental properties:
Default Parameters used by the EQC Model.

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
0.827
Soil (%):
98.2
Sediment (%):
0.975
Susp. sediment (%):
0.003
Biota (%):
0

Applicant's summary and conclusion

Conclusions:
Based on Level I results assuming thermodynamic equilibrium obtained for the Type 2 chemical MDEA-Esterquat C16-18 and C18 unsatd., the target substance mainly tends to partition to soil (98.2%) and less than 1% each to water and sediment. Partition to air is negligible with a respective distribution of 6.95E-5 %.
Executive summary:

The distribution of MDIPA-Esterquat C16-18 and C18 unsatd. between environmental media was determined according to Mackay, Level I Method using the EQuilibrium Criterion model of Trent University, CA (EQC v2.02). As the substance is a mixture of salts with cations, and ion-pairs are not supported by the model, the distribution modelling was based on the cation as the main constituent. The modelling was conducted for Level I using the Type 2 Chemical path and the partition coefficients Air-Water: 1.68E-07, Soil-Water (L/kg): 1099, Sdiment-Water (L/kg): 981.6, Suspended Particles-Water (L/kg): 491, Fish-Water (L/kg): 13 and Aerosol-Water: 0.992.

MDIPA-Esterquat C16-18 and C18 unsatd. mainly tends to partition to soil (98.2%) and less than 1% each to water and sediment. Partition to air is negligible with a respective distribution of 6.95E-5 %.