Registration Dossier

Environmental fate & pathways

Adsorption / desorption

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
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: EPISUITE™ v 4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Kow of: -4.38 (KOWWIN version 1.68)
- Water solubility: 1E06 mg/L (25 °C, WSKOW v1.42)
- Vapour pressure: 1.19E-09 Pa (25 °C, Modified Grain Method, MPBPVP v1.43)

Type:
Koc
Value:
0.017 L/kg
Temp.:
25 °C
Remarks on result:
other: log Kow based estimate
Key result
Type:
log Koc
Value:
-1.779 dimensionless
Temp.:
25 °C
Remarks on result:
other: log Kow based estimate

For detailed information on the results please refer to the attached report.

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
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
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

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: EPISUITE™ v 4.11, KOCWIN v2.00, MCI based method
- Water solubility: 1E06 mg/L (25 °C, WSKOW v1.42)
- Vapour pressure: 1.19E-09 Pa (25 °C, Modified Grain Method, MPBPVP v1.43)
Type:
Koc
Value:
10 L/kg
Temp.:
25 °C
Remarks on result:
other: MCI based estimate: Na has been removed to allow estimation via MCI
Key result
Type:
log Koc
Value:
1 dimensionless
Temp.:
25 °C
Remarks on result:
other:
Remarks:
MCI based estimate: Na has been removed to allow estimation via MCI

For detailed information on the results please refer to the attached report.

Description of key information

log Koc = 1.00 (estimate based on MCI, EpiSuite v4.11, KOCWIN v2.00)

log Koc = -1.7791 (estimate based on log Kow, EpiSuite v4.11, KOCWIN v2.00)

Key value for chemical safety assessment

Koc at 20 °C:
10

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 KOCWIN v2.00 (EPI Suite v4.11) based on the Molecular Connectivity Index (MCI) and the log Kow method.Due to methodological restrictions, calculations were performed with the un-ionized form of the substance. Furthermore, the metal (Na) needed to be removed to allow the estimation via the MCI approach. The obtained estimated log Koc values were 1.0 based on the MCI approach, and -1.7791 based on the log Kow approach. Even though the applicability domain of the model is not completely met, the (Q)SAR calculations can be used as indication that the substance has a low sorption potential and is not likely to bind to organic matter in soils and sediment.

[LogKoc: 1.0]