Registration Dossier

Administrative data

Endpoint:
adsorption / desorption
Remarks:
other: Not applicable
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
Not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimation according to KOCWIN v2.00 of EPIWIN. The estimation by this method, are accurate as the molecular weight range for the 12-hydroxystearic acid is within the molecular weight range of the training set compounds.
Justification for data waiving:
other:
Cross-referenceopen allclose all
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study

Data source

Reference
Reference Type:
other: software
Title:
KOCWIN v2.00 (EPIWEB v 4.0)
Author:
U.S. Environmental Protection Agency
Year:
2009
Bibliographic source:
US EPA. [2009]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.00. United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Principles of method if other than guideline:
Using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.0, the values of the Koc were calculated for 12-hydroxystearic acid.
Type of method:
other: Not applicable
Media:
other: Not applicable

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
- Name of test material (as cited in study report): 12-hydroxystearic acid
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
Not applicable

Study design

Test temperature:
Not applicable

HPLC method

Details on study design: HPLC method:
Not applicable

Batch equilibrium or other method

Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
Computational methods:
The value of the Koc for a chemical can be derived using either MCI (Molecular Connectivity Index) or Log Kow approach of KOCWIN v2.00 program. Overall, the MCI methodology is more accurate than the Log Kow methodology, although both methods yield good results. Hence, the Koc value for 12-hydroxystearic acid (polar compound) was calculated using the MCI (Molecular Connectivity Index) approach.

The MCI equation followed for estimation of Koc for polar compound is:

log Koc = 0.5213 MCI + 0.60 + ΣPfN

Where, ΣPfN = The summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.

Results and discussion

Adsorption coefficientopen allclose all
Type:
Koc
Remarks:
(L/kg)
Value:
902.5
Type:
log Koc
Value:
2.955

Results: HPLC method

Details on results (HPLC method):
Not applicable

Results: Batch equilibrium or other method

Adsorption and desorption constants:
Not applicable

Recovery of test material:
Not applicable

Concentration of test substance at end of adsorption equilibration period:
Not applicable

Concentration of test substance at end of desorption equilibration period:
Not applicable

Details on results (Batch equilibrium method):
Not applicable

Statistics:
Not applicable

Any other information on results incl. tables

None

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
The estimated Koc and log Koc for 12-HSA using MCI approach of KOCWIN v2.00 program (EPIWEB v 4.0) was found to be 902.5 L/kg and 2.955 respectively.
Executive summary:

By using the MCI (Molecular Connectivity Index) approach of KOCWIN v2.00 program of EPIWEB v 4.0, the values of the Koc were calculated for 12-hydroxystearic acid.The estimation by this method, are accurate as the molecular weight range for the 12-hydroxystearic acid is within the molecular weight range of the training set compounds.

The estimated Koc and log Koc for 12-HSA using MCI approach of KOCWIN v2.00 program (EPIWEB v 4.0) was found to be 902.5 L/kg and 2.955 respectively.