Registration Dossier
Registration Dossier
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EC number: 203-366-1 | CAS number: 106-14-9
Adsorption / desorption
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 for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- 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:
- 2 009
- 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 substance name:
- 12-hydroxystearic acid
- EC Number:
- 203-366-1
- EC Name:
- 12-hydroxystearic acid
- Cas Number:
- 106-14-9
- Molecular formula:
- C18H36O3
- IUPAC Name:
- 12-hydroxyoctadecanoic acid
- Details on test material:
- - Name of test material (as cited in study report): 12-hydroxystearic acid
Constituent 1
- 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.
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