Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: - | CAS number: -
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, but not (completely) 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 v2.01, 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 v2.01, MCI based method - Type:
- log Koc
- Value:
- 33.831 dimensionless
- Type:
- Koc
- Value:
- 10 000 000 000 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, but not (completely) 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 v2.01, 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 v2.01, MCI based method - Type:
- log Koc
- Value:
- 19.806 dimensionless
- Type:
- Koc
- Value:
- 10 000 000 000 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, but not (completely) 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 v2.01, 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 v2.01, MCI based method - Type:
- log Koc
- Value:
- 7.376 dimensionless
- Type:
- Koc
- Value:
- 23 760 000 L/kg
Referenceopen allclose all
Validated QSAR model. The substance fits into the applicability domain of the model. The prediction is valid and is considered adequate for the regulatory purpose under REACh regulation (EC) No 1907/2006.
Endpoint (OECD Principle 1) | Endpoint | Adsorption
Adsorption coefficient normalized for organic carbon (Koc) | |||||
Algorithm (OECD Principle 2) | Model / submodel name | Model: KOCWIN v2.01 Submodel: MCI (molecular connectivity index) | |||||
| Predicted value (model result) | See “Results and discussion” | |||||
| Input for prediction: | See: “Test material identity” | |||||
| Descriptor values: | No specific descriptor values used. Input parameter only smiles code | |||||
Applicability domain (OECD principle 3) | Descriptor domain | ||||||
Descriptor | Training set | Substance specific data | Applicability domain fulfilled yes/no | ||||
a) Molecular weight (g/mol) | 32.04 – 665.02 / 73.14 – 504.12 | 1969.14 | no | ||||
b) Log Kow | -2.11 – 8.12 / 5.98 – 8.68 | 48.19 | no | ||||
| Structural domain | ||||||
| Fragment | Maximum number of instances in the training set) | Substance specific data | Applicability domain fulfilled yes/no
| |||
| Ester (-C-CO-O-C-) or (HCO-O-C) | 2 | 2 | yes | |||
| Additional characteristics specified by model developer | ||||||
The uncertainty of the prediction (OECD principle 4) | see “Any other information on materials and methods incl. tables” | ||||||
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5). | see “Any other information on materials and methods incl. tables” | ||||||
Model performance on similar substances ** | |||||||
Name and/or CAS No. | SMILES | Experimental log Koc | Predicted log Koc | Quality of prediction* | |||
103-23-1 | O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC | 4.19 | 4.121 | good | |||
117-84-0 | O=C(OCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCC) | 4.38 | 4.055 | good | |||
131-20-4 | O=C(OCCCCCC(C)C)c1ccccc1(C(=O)OCCCCCC(C)C) | 3.21 | 4.392 | moderate | |||
6422-86-2 | O=C(OCC(CC)CCCC)c1ccc(cc1)C(=O)OCC(CC)CCCC | 4.16 | 4.064 | good | |||
117-81-7 | O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC) | 4.94 | 3.911 | good | |||
84-75-3 | O=C(OCCCCCC)c1ccccc1(C(=O)OCCCCCC) | 4.72 | 3.634 | moderate | |||
Validated QSAR model. The substance fits into the applicability domain of the model. The prediction is valid and is considered adequate for the regulatory purpose under REACh regulation (EC) No 1907/2006.
Endpoint (OECD Principle 1) | Endpoint | Adsorption
Adsorption coefficient normalized for organic carbon (Koc) | |||||
Algorithm (OECD Principle 2) | Model / submodel name | Model: KOCWIN v2.01 Submodel: MCI (molecular connectivity index) | |||||
| Predicted value (model result) | See “Results and discussion” | |||||
| Input for prediction: | See: “Test material identity” | |||||
| Descriptor values: | No specific descriptor values used. Input parameter only smiles code | |||||
Applicability domain (OECD principle 3) | Descriptor domain | ||||||
Descriptor | Training set | Substance specific data | Applicability domain fulfilled yes/no | ||||
a) Molecular weight (g/mol) | 32.04 – 665.02 / 73.14 – 504.12 | 1193.97 | no | ||||
b) Log Kow | -2.11 – 8.12 / 5.98 – 8.68 | 14.59 | no | ||||
| Structural domain | ||||||
| Fragment | Maximum number of instances in the training set) | Substance specific data | Applicability domain fulfilled yes/no
| |||
| Ester (-C-CO-O-C-) or (HCO-O-C) | 2 | 2 | yes | |||
| Additional characteristics specified by model developer | ||||||
The uncertainty of the prediction (OECD principle 4) | see “Any other information on materials and methods incl. tables” | ||||||
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5). | see “Any other information on materials and methods incl. tables” | ||||||
Model performance on similar substances ** | |||||||
Name and/or CAS No. | SMILES | Experimental log Koc | Predicted log Koc | Quality of prediction* | |||
103-23-1 | O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC | 4.19 | 4.121 | good | |||
117-84-0 | O=C(OCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCC) | 4.38 | 4.055 | good | |||
131-20-4 | O=C(OCCCCCC(C)C)c1ccccc1(C(=O)OCCCCCC(C)C) | 3.21 | 4.392 | moderate | |||
6422-86-2 | O=C(OCC(CC)CCCC)c1ccc(cc1)C(=O)OCC(CC)CCCC | 4.16 | 4.064 | good | |||
117-81-7 | O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC) | 4.94 | 3.911 | good | |||
84-75-3 | O=C(OCCCCCC)c1ccccc1(C(=O)OCCCCCC) | 4.72 | 3.634 | moderate | |||
Validated QSAR model. The substance fits into the applicability domain of the model. The prediction is valid and is considered adequate for the regulatory purpose under REACh regulation (EC) No 1907/2006.
Endpoint (OECD Principle 1) | Endpoint | Adsorption
Adsorption coefficient normalized for organic carbon (Koc) | |||||
Algorithm (OECD Principle 2) | Model / submodel name | Model: KOCWIN v2.01 Submodel: MCI (molecular connectivity index) | |||||
| Predicted value (model result) | See “Results and discussion” | |||||
| Input for prediction: | See: “Test material identity” | |||||
| Descriptor values: | No specific descriptor values used. Input parameter only smiles code | |||||
Applicability domain (OECD principle 3) | Descriptor domain | ||||||
Descriptor | Training set | Substance specific data | Applicability domain fulfilled yes/no | ||||
a) Molecular weight (g/mol) | 32.04 – 665.02 / 73.14 – 504.12 | 665.06 | yes | ||||
b) Log Kow | -2.11 – 8.12 / 5.98 – 8.68 | 14.59 | no | ||||
| Structural domain | ||||||
| Fragment | Maximum number of instances in the training set) | Substance specific data | Applicability domain fulfilled yes/no
| |||
| Aliphatic Alcohol (-C-OH) | 2 | 2 | yes | |||
| Ester (-C-CO-O-C-) or (HCO-O-C) | 2 | 2 | yes | |||
| Additional characteristics specified by model developer | ||||||
The uncertainty of the prediction (OECD principle 4) | see “Any other information on materials and methods incl. tables” | ||||||
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5). | see “Any other information on materials and methods incl. tables” | ||||||
Model performance on similar substances ** | |||||||
Name and/or CAS No. | SMILES | Experimental log Koc | Predicted log Koc | Quality of prediction* | |||
103-23-1 | O=C(OCC(CC)CCCC)CCCCC(=O)OCC(CC)CCCC | 4.19 | 4.121 | good | |||
117-84-0 | O=C(OCCCCCCCC)c1ccccc1(C(=O)OCCCCCCCC) | 4.38 | 4.055 | good | |||
131-20-4 | O=C(OCCCCCC(C)C)c1ccccc1(C(=O)OCCCCCC(C)C) | 3.21 | 4.392 | moderate | |||
6422-86-2 | O=C(OCC(CC)CCCC)c1ccc(cc1)C(=O)OCC(CC)CCCC | 4.16 | 4.064 | good | |||
117-81-7 | O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC) | 4.94 | 3.911 | good | |||
84-75-3 | O=C(OCCCCCC)c1ccccc1(C(=O)OCCCCCC) | 4.72 | 3.634 | moderate | |||
Description of key information
log Koc: >7.38
Key value for chemical safety assessment
- Koc at 20 °C:
- 10 000 000 000
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
