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Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
Type of information:
other: expert statement
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
GLP compliance:
yes
Type of method:
HPLC estimation method
Media:
soil/sewage sludge
Remarks on result:
not measured/tested

When using methanol, acetonitrile, dimethylsulfoxide, tetrahydrofuran, n-hexane and toluene, the test substance solutions were also sonicated for 10 to 20 minutes. The test substance did not dissolve.

Heating was used when trying to dissolve the test substance in 2-propanol and/or chloroform using a hot plate at 50-55°C. The test substance did not dissolve.

Based on these experiments, it was concluded that there was no suitable reagent to dissolve the test substance which is compatible with the conditions to be used for estimation of the adsorption coefficient by HPLC.

 

In orer to test if any test substance was dissolved in 2-propanol, an injection on an analytical system was performed. HPLC chromatograms of the test substance solution and corresponding blank solution are performed. No differences can be observed between the test substance and blank injection, indicating the negligible amount of dissolved material.

 

In addition, an injection without HPLC column of the blank and test substance solution was also performed. No difference compared to the blank could be observed in the chromatogram.

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, but not (completely) 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: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `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
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, Log Kow based model

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 'Justification 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™ v 4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of: 12.02 - 13.98
- Water solubility: 5.37E-07 - 5.93E-07 mg/L
- Vapour pressure: 2.3E-07 hPa (20 °C)
Type:
Koc
Value:
0 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C18-C18
Type:
log Koc
Value:
8.61 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C18-C18
Type:
Koc
Value:
116 000 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C16-C18
Type:
log Koc
Value:
8.07 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C16-C18
Type:
Koc
Value:
33 310 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Consituent C16-C16
Type:
log Koc
Value:
7.52 dimensionless
Temp.:
25 °C
Remarks on result:
other: Consituent C16-C16

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

Endpoint:
adsorption / desorption, other
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, but not (completely) 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: the prediction is evaluated on the basis of the model performance on similar substances. For more details see section `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
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
GLP compliance:
no
Type of method:
other: calculation
Media:
soil
Details on test conditions:
BASIS FOR CALCULATION OF Koc:
- Estimation software: EPI Suite™ v 4.11, KOCWIN v2.00, MCI based method
- Water solubility: < 0.000005 mg/L at 25 °C (QSAR, main substance components)
- Vapour pressure: 2.3E-07 hPa (20 °C) (EU A.4, effusion method, regression curve)
Type:
Koc
Value:
814 300 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C18-C18
Type:
log Koc
Value:
8.91 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C18-C18
Type:
Koc
Value:
245 200 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C18-C16
Type:
log Koc
Value:
8.39 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C18-C16
Type:
Koc
Value:
73 820 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Constituent C16-C16
Type:
log Koc
Value:
7.87 dimensionless
Temp.:
25 °C
Remarks on result:
other: Constituent C16-C16

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

Description of key information

Log Koc:7.87 - 8.91 (MCI, KOCWIN v2.00)

Key value for chemical safety assessment

Additional information

Experimental studies on the adsorption/desorption behaviour of the substance are not available. A study is technically not feasible because there is no suitable reagent to dissolve the test substance which is compatible with the conditions to be used for estimation of the adsorption coefficient by HPLC. Therefore, the Koc values of the main components were calculated using EPISUITE (KOCWIN v2.00). A log Koc range of 7.87 – 8.91 was calculated for the main substance components based on the molecular connectivity index (MCI). Using the log Pow based method, log Koc values of 7.52 – 8.61 were estimated. These models have no universally accepted definition of model domain, but since the substance components are outside the log Pow range of the training set, the results should be taken with caution. The definite values may not be fully reliable, but indicate a high adsorption potential, which is also to be expected based on the high log Pow (calculated: > 10, POWWIN v1.68) and low water solubility (< 0.1 mg/L, WSPOWWIN v1.42). Based on the log Koc values estimated for the main substance components a high potential for adsorption is anticipated.