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Diss Factsheets

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 MCI method:

Koc = 7.377 L/kg; log Koc = 0.868

Results for Kow method:

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

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

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

The MCI-results are taken more seriously into account, as this calculation algorythm includes additional correction factors.

Description of key information

The key value for chemical safety assessment is estimated by EPIWIN software KOCWINv2.00 (Chemservice S.A., 2010, updated 2019).

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

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

Key value for chemical safety assessment

Koc at 20 °C:
7.377

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

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

The MCI-results are taken more seriously into account, as this calculation algorythm includes additional correction factors.