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EC number: 270-171-6 | CAS number: 68412-15-7
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE:
EpiSuite
2. MODEL (incl. version number)
KOCWIN 2.0; measured PC data were entered into software as basis for calculation
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCCC(=O)(NCCN(C(=O)(CCCCCCCCCCCCCCC))CCNCCNC(=O)(CCCCCCCCCCCCCCCCC))
Octadecanoic acid, reaction products with triethylenetetramine, Linear Species with 3 chains (C18,C18,C16)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KOCWIN is a general accepted QSAR model for predicting Soil Adsorption Coefficient.
For further information refer to the attached document.
5. APPLICABILITY DOMAIN
Refer to attached document
6. ADEQUACY OF THE RESULT
The prediction is in line with the expected property, based on information of a measured Log Kow value. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R6
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES : CCCCCCCCCCCCCCCCCC(=O)(NCCN(C(=O)(CCCCCCCCCCCCCCC))CCNCCNC(=O)(CCCCCCCCCCCCCCCCC))
Octadecanoic acid, reaction products with triethylenetetramine, linear species with 3 chains (C18,C18,C16) - Type:
- Koc
- Value:
- 10 000 000 000 L/kg
- Remarks on result:
- other: QSAR: MCI method
- Type:
- log Koc
- Value:
- 13.973 dimensionless
- Remarks on result:
- other: QSAR: MCI method
- Type:
- Koc
- Value:
- 11 660 L/kg
- Remarks on result:
- other: QSAR: Kow method
- Type:
- log Koc
- Value:
- 4.067 dimensionless
- Remarks on result:
- other: QSAR: Kow method
- Conclusions:
- The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for Octdecanoic acid, reaction products with triethylenetetramine.
Koc : 1E+010 L/kg (MCI method)
Log Koc: 13.973 (MCI method)
Koc : 1.166E+004 L/kg (Kow method)
Log Koc: 4.067 (Kow method)
Reference
The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for Octdecanoic acid, reaction products with triethylenetetramine.
Koc : 1E+010 L/kg (MCI method)
Log Koc: 13.973 (MCI method)
Koc : 1.166E+004 L/kg (Kow method)
Log Koc: 4.067 (Kow method)
Description of key information
For chemical safety assessment of Octdecanoic acid, reaction products with triethylenetetramine Koc of 1E+010 L/kg from MCI method was considered the most appropriate as this method is described somewhat more accurate than the Log Kow methodology.
Furthermore this value poses the worst case.
Key value for chemical safety assessment
- Koc at 20 °C:
- 10 000 000 000
Additional information
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