Registration Dossier

Administrative data

Endpoint:
adsorption / desorption
Type of information:
calculation (if not (Q)SAR)
Remarks:
estimated by calculation
Adequacy of study:
key study
Study period:
N/A
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The reliability rating is 2 because the data are calculated.

Data source

Reference
Reference Type:
other: Computer model
Title:
Unnamed
Year:
2008

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: Computer model
Principles of method if other than guideline:
The calculated value was determined using PCKOCWIN version 2.00, a subroutine within the computer program EPI SuiteTM version 4.0.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Tetrabutane technical is a multi-constituent paraffine consisting of C16-(>60%), C20-(30%) and C24-(<10%) alkanes. Base on this composition, the average carbon number of Tetrabutane is C18. Therefore the following SMILES notation was used in the calculation : CC(CH)CCC(CH)CCC(CH)CCC(CH)CCC.
Radiolabelling:
no

Study design

Test temperature:
N/A

Batch equilibrium or other method

Analytical monitoring:
no
Computational methods:
The calculated value was determined using Soil Adsorption Coefficient Program (PCKOCWIN) version 2.00, a subroutine within the computer program EPI SuiteTM version 4.0.

PCKOCWIN estimates the soil adsorption coefficient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium" (Lyman, 1990); it is represented by the following equation (Lyman, 1990):

Koc = (ug adsorbed/g organic carbon) / (ug/mL solution)

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Value:
51 910 000
Type:
log Koc
Value:
7.715

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Conclusions:
Estimated Tetrabutane log Koc is 7.7.
Executive summary:

Estimated Tetrabutane log Koc is 7.7.