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Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
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:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOCWIN v2.00, Log Kow based model

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00
Full reference and details of the used formulas can be found in:
1. Doucette, W.J. 2000. Soil and sediment sorption coefficients.  In: Handbook of Property Estimation Methods, Environmental and Health Sciences. R.S. Boethling & D. Mackay (Eds.): Lewis Publishers (ISBN 1-56670-456-1). 
2. US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11 or insert version used]. United States Environmental Protection Agency, Washington, DC, USA.
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of: 1.82 (KOWWIN estimate)
- Water solubility: 4.99 g/L
- Vapor pressure: <= 129 Pa at 25 °C (estimated, MPBPWIN)
Type:
log Koc
Value:
1.76 dimensionless
Temp.:
25 °C
Remarks on result:
other: log Kow estimate
Type:
Koc
Value:
57.8 L/kg
Temp.:
25 °C
Remarks on result:
other: log Kow estimate

Result refers to the uncharge molecule.

SMILES : O=C(OCCOC(=O)NCCCC)C=C

CHEM :

MOL FOR: C10 H17 N1 O4

MOL WT : 215.25

--------------------------- KOCWIN v2.00 Results ------------------------

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 1.82

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 1.9318

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218

1 Carbamate (N-CO-O) or (N-CO-S) ....... : -0.0825

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.0656

Corrected Log Koc .................................. : 1.7619

Estimated Koc: 57.8 L/kg <===========

Endpoint:
adsorption / desorption, other
Remarks:
adsorption
Type of information:
(Q)SAR
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:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOCWIN v2.00, Log Kow based model

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOCWIN v2.00, MCI based method
Full reference and details of the used formulas can be found in:
Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992)
- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v4.11, KOCWIN v2.00, Log Kow based method
- Water solubility: 4.99 g/L
- Vapor pressure: <= 129 Pa at 25 °C (estimated, MPBPWIN)
Type:
log Koc
Value:
1.88 dimensionless
Temp.:
25 °C
Remarks on result:
other: MCI based estimate
Type:
Koc
Value:
76.62 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI based estimate

Result refers to the uncharge molecule.

SMILES : O=C(OCCOC(=O)NCCCC)C=C

CHEM :

MOL FOR: C10 H17 N1 O4

MOL WT : 215.25

--------------------------- KOCWIN v2.00 Results ------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 7.202

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.3542

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

1 Carbamate (N-CO-O) or (N-CO-S) ....... : -0.9601

1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970

Corrected Log Koc .................................. : 1.8843

Estimated Koc: 76.62 L/kg <===========

Description of key information

log Koc = 1.88 (KOCWIN v2.00, MCI estimate)

log Koc = 1.76 (KOCWIN v2.00, log Kow estimate)

Key value for chemical safety assessment

Koc at 20 °C:
75.9

Additional information

No experimental studies investigating the adsorption/desorption potential of the substance are available. Therefore, the log Koc was calculated by (Q)SAR, using the KOCWIN v2.00 model based on the Molecular Connectivity Index (MCI) and the log Kow method.

 

The estimated log Koc values are 1.88 (MCI estimate) and 1.76 (log Kow estimate). The substance was fully within the applicability domain of both models. The model results suggest a low sorption potential of the substance to soil and sediment.

 

[LogKoc: 1.88]