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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.

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

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.

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]