Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2011 calculated
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The reliability rating was 2 because the data were calculated.

Data source

Reference
Reference Type:
other: computer model
Title:
Unnamed
Year:
2009

Materials and methods

Model:
other: EPI Suite v4.0 Level III fugacity model
Calculation programme:
Level III fugacity model
Release year:
2 009
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES notation used: CC(C1=CC=C(C(CCCCCCCCCCCC)C)C2=CC=CC=C21)CCCCCCCCCCCC and CC(C1=CC=C(C(CCCCCCCCCCCC)C)C2=CC=C(C(C)CCCCCCCCCCCC)C=C21)CCCCCCCCCCCC

The above SMILES represent possible isomers for the C38H64 and C52H92 components (i.e., major components) comprising the UVCB test substance. These SMILES were used in the Epi-Suite v4.0 calculations.

Also the following values were inputed into the fugacity model:
Water Solubility = <0.001 mg/L Log Kow >10 VP = <3.4 x 10-4 Pa (equiv to 2.54 x10-6 mm Hg, BP =378 C, MP= -25 C

Results and discussion

Percent distribution in media

Air (%):
0.038
Water (%):
1.82
Soil (%):
28.1
Sediment (%):
70
Susp. sediment (%):
0
Biota (%):
0
Aerosol (%):
0
Other distribution results:
The above % distribution was for the C38H64 components
The distribution for the C52H92 component was as follows: 0.024 % air, 1.82% water, 28.0% soil and 70.2% sediment.

Applicant's summary and conclusion

Conclusions:
The EPI Suite Level III fugacity model estimates that the test substance will distribute mainly into the sediment compartment (70%), followed by the soil compartment (28%), water compartment (1.82%) and air (<0.037%), based on the calculated values from EPI Suite and SMILES inputs for the major comoponents in the submisison substance. Hence, the distribution/transport Level III fugacity model estimates that the test substance will partition largely mainly into the sediment and soil compartments with very little into water and the least into air.
Executive summary:

The EPI Suite Level III fugacity model estimates that the test substance will distribute mainly into the sediment compartment (70%), followed by the soil compartment (28%), water compartment (1.82%) and air ( < 0.037%), based on the calculated values from EPI Suite and SMILES input.

 

Hence, the distribution/transport Level III fugacity model estimates that the test substance will partition largely mainly into the sediment and soil compartments with very little into water and the least into air. This may be due to the fact that test substance has the potential to adsorb to organic matter (high Koc) and not to air and water since it is relatively non-volatile and poorly water soluble.