Registration Dossier
Registration Dossier
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EC number: 246-045-1 | CAS number: 24157-81-1
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- 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
- 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 '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™ v4.11, KOCWIN v2.00, Log Kow based method
- Result based on calculated log Pow of: 6.08 - Type:
- Koc
- Value:
- 189 000 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 5.276 dimensionless
- Temp.:
- 25 °C
- 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
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
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 '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, MCI based method
- Water solubility: 0.125 mg/L (25 °C)
- Vapour pressure: not applicable, solid at 20 °C - Type:
- Koc
- Value:
- 35 390 L/kg
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 4.549 dimensionless
- Temp.:
- 25 °C
- 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
Vega version 1.1.5
2. MODEL (incl. version number)
VEGA KOC Model (IRFMN) V.1.0.0
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 and the QMRF. 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: Vega v1.1.5
- Model(s) used: KOC model (Opera) v.1.0.0
Full reference and details of the used formulas can be found in:
An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling. 2016. Kamel Mansouri, Chris M. Grulke, Ann M. Richard, Richard S. Judson and Antony J. Williams. SAR & QSAR in Environ. Res; Vol. 27 , Iss. 11,2016
OPERA: A free and open source QSAR tool for physicochemical properties and environmental fate predictions. Kamel Mansouri, Chris Grulke, Richard Judson, Antony Williams, Journal of Cheminformatics (2018)
- 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: QSAR
- Media:
- soil
- Details on test conditions:
- BASIS FOR CALCULATION OF Koc:
- Estimation software: Vega version 1.1.5, KOC model (Opera) v.1.0.0 - Type:
- Koc
- Value:
- 11 781 L/kg
- Type:
- log Koc
- Value:
- 4.071 dimensionless
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
Using two different methods provided by EPISuite 4.11, log Koc
values for 2,6-diisopropylnaphthalene of 4.5488 (MCI method) and
5.2764 (log Kow method) were calculated. Additional, a log Koc of
4.0712 was calculated by the KOC model (OPERA) 1.0.0
implemented in VEGA 1.1.5.
Key value for chemical safety assessment
- Koc at 20 °C:
- 35 390
Additional information
No experimental studies investigating the adsorption/desorption potential of 2,6-diisopropylnaphthalene (CAS 24157-81-1; 2,6-DIPN) are available.
Therefore, the log Koc was calculated using three different models.
The KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) was used for determination of the log Koc. The substance is within the training set of the MCI model and the results are reliable. Estimations based on the MCI method resulted in a log Koc value of 4.5488 indicating a potential for adsorption to soil and sediment particles.
Additionally the log Koc was calculated using KOCWIN v2.00 based on the log Kow. The substance is within the training set of the Kow model and the results are reliable. Estimations based on the Log Kow method resulted in a log Koc value of 5.2764 indicating a potential for adsorption to soil and sediment particles.
Using the KOC model (OPERA) 1.0.0 implemented in VEGA 1.1.5 the log Koc was calculated. The substance ispartly within the training set of the KOC model and the results are reliable. Estimations based on the Log Kow method resulted in a log Koc value of 4.0712 indicating a potential for adsorption to soil and sediment particles.
All three used model indicate a potential for adsorption to soil and sediment particles.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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