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EC number: 249-576-7 | CAS number: 29340-81-6
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Remarks:
- KOCWIN v2.00
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The number of aliphatic alcohols was exceeded by one (maximum number per structure: 1). Therefore, the estimation might be less accurate.
- Justification for type of information:
- Estimation of the soil adsorption coefficient using KOCWIN v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- KOCWIN v2.00 prediction for the soil adsorption coefficient.
- GLP compliance:
- no
- Type of method:
- other: QSAR MCI method
- Specific details on test material used for the study:
- - SMILES: OCCN(CCO)CCO
- Test temperature:
- 25 °C
- Type:
- Koc
- Value:
- 10 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance does not (completely) fall within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 1 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance does not (completely) fall within the applicability domain of the model.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Remarks:
- KOCWIN v2.00
- Adequacy of study:
- weight of evidence
- 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:
- Estimation of the soil adsorption coefficient using KOCWIN v2.00. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- KOCWIN v2.00 prediction for the soil adsorption coefficient.
- GLP compliance:
- no
- Type of method:
- other: QSAR MCI method
- Specific details on test material used for the study:
- - SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 10 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance falls within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 1 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance falls within the applicability domain of the model.
Referenceopen allclose all
Table: KOCWIN results
First Order Molecular Connectivity Index |
4.846 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
3.1261 |
Fragment Correction(s): |
|
3 Nitrogen to Carbon (aliphatic) (-N-C) |
-0.6382 |
2 Aliphatic Alcohol (-C-OH) |
-2.6358 |
Corrected Log Koc |
-0.1480 |
Over Correction Adjustment to Lower Limit Log Koc |
1.0000 |
Estimated Koc: |
10 L/kg |
Table: KOCWIN results
First Order Molecular Connectivity Index |
5.776 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
3.6110 |
Fragment Correction(s): |
|
* Organic Acid (-CO-OH) |
-1.6249 |
1 Aliphatic Alcohol (-C-OH) |
-1.3179 |
Corrected Log Koc |
0.6682 |
Over Correction Adjustment to Lower Limit Log Koc |
1.0000 |
Estimated Koc: |
10 L/kg |
Description of key information
The Koc of the test substance is calculated to be 10 L/kg based on both main constituents (KOCWIN v2.00 estimate; MCI method).
Key value for chemical safety assessment
- Koc at 20 °C:
- 10
Additional information
KOCWIN v2.00 data was generated on the two constituents of the test substance to estimate the Koc. The MCI method is used as a more conservative approach over the Kow method. The QSAR model predicts that the Koc for both constituents is 10 L/kg. Even though one of the constituent does not completely fall within the applicable domain of the model, the value is considered valid for the chemical safety assessment based on the comparable estimation of the constitutens and the more conservative MCI method.
[LogKoc: 1.0]
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