1-Propanaminium, 2-hydroxy-N-(2-hydroxypropyl)-N,N-dimethyl-, esters with fatty acids, C16-18 (even numbered) and C18 unsatd., Me sulfates (salts)

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

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

Test material information

Constituent 1

Reference substance name:

Cation of MDIPA-Esterquat C16-18 and C18 unsatd.

IUPAC Name:

Cation of MDIPA-Esterquat C16-18 and C18 unsatd.

Specific details on test material used for the study:

- 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 %.