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EC number: 256-233-5 | CAS number: 45320-65-8
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
CAS#: 45320-65-8
Smiles: CCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCC=CCCCCCCCC
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
The substance is outside the molecular weight range of the training set. However the molecular weight of N,N'-[(methylimino)bis(trimethylene)] bis(oleamide) is 674 and the highest molecular weight of training set is 665. As the molecular weight difference is negligible and the estimate is based on measured Log Kow the QSAR prediction is considered reliable.
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
- Principles of method if other than guideline:
- KOCWIN is an general accepted QSAR model for predicting Soil Adsorption Coefficient.
- GLP compliance:
- no
- Specific details on test material used for the study:
- CAS#: 45320-65-8
Smiles: CCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCC=CCCCCCCCC - Key result
- Type:
- log Koc
- Value:
- 9.781 dimensionless
- Remarks on result:
- other: QSAR: MCI method
- Key result
- Type:
- Koc
- Value:
- 6 042 000 000 L/kg
- Remarks on result:
- other: QSAR: MCI method
- Type:
- log Koc
- Value:
- 5.234 dimensionless
- Remarks on result:
- other: QSAR: Kow method
- Type:
- Koc
- Value:
- 171 200 L/kg
- Remarks on result:
- other: QSAR: Kow method
- Conclusions:
- The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for N,N'-[(methylimino)bis(trimethylene)] bis(oleamide):
Koc: 6.042E+009 L/kg (MCI method)
Log Koc: 9.781(MCI method)
Koc: 1.712E+005 L/kg (Kow method)
Log Koc: 5.234 (Kow method)
For chemical safety assessment Koc of 6042,000,000 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.
Reference
The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for N,N'-[(methylimino)bis(trimethylene)] bis(oleamide):
Koc: 6.042E+009 L/kg (MCI method)
Log Koc: 9.781(MCI method)
Koc: 1.712E+005 L/kg (Kow method)
Log Koc: 5.234 (Kow method)
Description of key information
For chemical safety assessment of N,N'-[(methylimino)bis(trimethylene)] bis(oleamide) Koc of 6042,000,000 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:
- 6 042 000 000
Additional information
The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for N,N'-[(methylimino)bis(trimethylene)] bis(oleamide):
Koc: 6.042E+009 L/kg (MCI method)
Log Koc: 9.781(MCI method)
Koc: 1.712E+005 L/kg (Kow method)
Log Koc: 5.234 (Kow method)
For chemical safety assessment Koc of 6042,000,000 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.
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