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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 500-046-6 | CAS number: 26183-52-8 1 - 2.5 moles ethoxylated
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 26.07.-29.07.2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 04/2004
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 4.9
- Temp.:
- 25 °C
- pH:
- ca. 6.5
- Remarks on result:
- other: mean value
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Temp.:
- 25 °C
- pH:
- ca. 6.5
- Remarks on result:
- other: Component 1
- Type:
- log Pow
- Partition coefficient:
- 5
- Temp.:
- 25 °C
- pH:
- ca. 6.5
- Remarks on result:
- other: Component 2
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2019
- 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)
KOWWIN v1.68
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 "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Principles of method if other than guideline:
- The calculations were performed for the ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.24
- Remarks on result:
- other: averaged value
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation from experimentally derived Koc data using an equation from the 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3
- Qualifier:
- according to guideline
- Guideline:
- other: 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3, p. 26
- Deviations:
- no
- Principles of method if other than guideline:
- Log Kow was calculated using an equation derived from experimentally determined Koc values for analogue structures using the 2003 TGD equation for predominantly hydrophobic substances.
- GLP compliance:
- no
- Type of method:
- other: calculation from log Koc values
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.77
- Remarks on result:
- other: averaged value
- Details on results:
- Weight-averaged log Koc of the whole substance based on the composition: 3.15.
This value was used in the rearranged TGD equation mentioned above resulting in a log Pow value of 3.77.
Referenceopen allclose all
1. Measurement:
|
Retention time [min] |
Area [%] |
capacity factor k |
Log k |
Log Pow |
Component 1 |
3.370 |
29.5 |
0.925 |
-0.03 |
4.8 |
Component 2 |
3.555 |
70.5 |
1.030 |
0.01 |
5.0 |
2. Measurement:
|
Retention time [min] |
Area [%] |
capacity factor k |
Log k |
Log Pow |
Component 1 |
3.373 |
29.1 |
0.926 |
-0.03 |
4.8 |
Component 2 |
3.558 |
70.9 |
1.032 |
0.01 |
5.0 |
Log Pow (average): 4.9
QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".
Individual calculated values for log Pow (taken from the EPIsuite v 4.11 report, 2019)
structure |
SMILES notation used in calculation |
EPI log Pow calc. |
Alcohol ethoxylate, C10, 1 EO |
CCCCCCCCCCOCCO |
3.51 |
Alcohol ethoxylate, C10, 3 EO |
CCCCCCCCCCOCCOCCOCCO |
2.96 |
Result:
Averaged log Pow of the whole substance: 3.24
Description of key information
Averaged log Kow: 3.51
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.51
- at the temperature of:
- 25 °C
Additional information
The log Pow of the substance Decan-1 -ol, ethoxylated, 1 -2.5 moles EO was determined experimentally using the HPLC method according to OECD Guideline 117 (EO = 1.2). The partition coefficients for single components were determined to be in the range log Pow = 4.8 - 5.0. This value lies in the range of refenerce substances between dibenzyl and fluoranthene with Log Pow of 4.8 and 5.1, respectively.
The HPLC method is not recommended for the surface active substances. Due to this limitation, the result is not considered for the derivation of the key value for chemical safety assessment.
Therefore, the key value for chemical safety assessment is derived in a weight-of-evidence approach from the various calculated log Pow values (average of values: 3.24 -3.77) for decan-1 -ol, ethoxylated, (1 -2.5 moles EO (CAS 26183 -52-8).
Two types of calculations were applied:
1. based on weight-averaged log Koc values using the TGD equation for predominantly hydrophobic substances: log Koc = 0.81 log Pow + 0.10 thus log Pow = (log Koc – 0.10)/0.81) (2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3 (pp 24 – 27)
2. based on EPIsuite v 4.10, KOWWIN v 1.68 log Pow values for (possible) individual constituents of the substance; a weighting based on normalized composition was applied to derive a log Pow value for the whole substance.
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.
