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Adsorption / desorption

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Reference
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)NCCCN(C)CCCNC(=O)CCCCCCCCCCCCCCCCC
CAS Number: 13483-58-4

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(stearamide) is 678 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#: 13483-58-4
Smiles: CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)CCCNC(=O)CCCCCCCCCCCCCCCCC
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:
4.006 dimensionless
Remarks on result:
other: QSAR: Kow method
Type:
Koc
Value:
10 130 L/kg
Remarks on result:
other: QSAR: Kow method

The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for N,N'-[(methylimino)bis(trimethylene)]bis(stearamide):

 

Koc : 6.042E+009 L/kg (MCI method)

Log Koc: 9.781 (MCI method)

Koc : 1.013E+004 L/kg (Kow method)

Log Koc: 4.006 (Kow method)

Conclusions:
The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for N,N'-[(methylimino)bis(trimethylene)]bis(stearamide):

Koc : 6.042E+009 L/kg (MCI method)
Log Koc: 9.781 (MCI method)
Koc : 1.013E+004 L/kg (Kow method)
Log Koc: 4.006 (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.

Description of key information

For chemical safety assessment of N,N'-[(methylimino)bis(trimethylene)]bis(stearamide) 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

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