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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption, other
Remarks:
QSAR
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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : c1(CCCCCCCCC)nc(N)nc(N)n1
CAS Number: 5921-65-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KOCWIN is an general accepted QSAR model for predicting Soil Adsorption Coefficient.
For further information refer to the attached document.

5. APPLICABILITY DOMAIN
The substance is within the molecular weight range of the training set.

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:
SMILES : c1(CCCCCCCCC)nc(N)nc(N)n1
CAS Number: 5921-65-3
Key result
Type:
Koc
Value:
4 111 L/kg
Remarks on result:
other: QSAR (MCI method)
Type:
Koc
Value:
752.4 L/kg
Remarks on result:
other: QSAR (Kow method)

The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for Caprinoguanamine:

Koc : 4111 L/kg (MCI method)

Log Koc: 3.614 (MCI method)

Koc : 752.4 L/kg (Kow method)

Log Koc: 2.876 (Kow method)

Conclusions:
The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for Caprinoguanamine:

Koc : 4111 L/kg (MCI method)
Log Koc: 3.614 (MCI method)
Koc : 752.4 L/kg (Kow method)
Log Koc: 2.876 (Kow method)

For chemical safety assessment Koc of 4111 L/kg from MCI method was considered the most appropriate as this method is somewhat more accurate than the Log Kow methodology.
Furthermore this value poses the worst case.

Description of key information

The Soil Adsorption Coefficients Koc of 4111 L/kg was used for chemical safety assessment of Caprinoguanamine.

Key value for chemical safety assessment

Koc at 20 °C:
4 111

Additional information

The following Soil Adsorption Coefficients were predicted by QSAR model KOCWIN v2.00 for Caprinoguanamine:

 

Koc : 4111 L/kg (MCI method)

Log Koc: 3.614 (MCI method)

Koc : 752.4 L/kg (Kow method)

Log Koc: 2.876 (Kow method)

 

For chemical safety assessment Koc of 4111 L/kg from MCI method was considered the most appropriate as this method is somewhat more accurate than the Log Kow methodology.

Furthermore this value poses the worst case.

 

[LogKoc: 3.614]