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Environmental fate & pathways

Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2019-03-20
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 v4.11

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(NCC1)C1, See also section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
EpiSuite v4.11
- Model(s) used:
KOCWIN v2.00
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
O=C(NCC1)C1
Analytical monitoring:
not required
Computational methods:
Calculation of soil adsorption properties was performed with software tool EPI-WIN (KOCWIN v2.00) of US-EPA. Adsorption constants were calculated based on Kow method as well as MIC method.
Type:
Koc
Remarks:
Kow method
Value:
2.688 L/kg
Type:
log Koc
Remarks:
Kow method
Value:
0.429 dimensionless
Type:
Koc
Remarks:
MCI method
Value:
7.377 L/kg
Type:
log Koc
Remarks:
MCI method
Value:
0.868 dimensionless
Transformation products:
not specified

Results for Kow method:

Koc = 2.688 L/kg; log Koc = 0.429.

Results for MCI method:

Koc = 7.377 L/kg; log Koc = 0.868

Validity criteria fulfilled:
yes
Conclusions:
The test substance has only a very low soil adsorption coefficient.
Executive summary:

Calculation of soil adsorption properties was performed with software tool EPI-WIN (KOCWIN v2.00) of US-EPA. The results revealed indicate a very low potential of the test substance to adsorb to soil compartment.

Results for Kow method: Koc = 2.688 L/kg; log Koc = 0.429.

Results for MCI method: Koc = 7.377 L/kg; log Koc = 0.868

Description of key information

Results for Kow method: Koc = 2.688 L/kg; log Koc = 0.429.
Results for MCI method: Koc = 7.377 L/kg; log Koc = 0.868

Key value for chemical safety assessment

Koc at 20 °C:
2.688

Additional information

Considering the low logKow value of the test substance (-0.71), this endpoint is waived. For this reason, only an estimation was done:

Calculation of soil adsorption properties was performed with software tool EPI-WIN (KOCWIN v2.00) of US-EPA (Chemservice S.A., 2010, updated 2019). The results revealed indicate a very low potential of the test substance to adsorb to soil compartment.

Results for Kow method: Koc = 2.688 L/kg; log Koc = 0.429.

Results for MCI method: Koc = 7.377 L/kg; log Koc = 0.868