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EC number: 947-854-9 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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)
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. - 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: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of 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
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Type:
- log Pow
- Partition coefficient:
- > 10
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Type:
- log Pow
- Partition coefficient:
- 4
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Details on results:
- Component 1: logPow = 3.4
Component 2: logPow = 11.06
Component 3: logPow = 4.00
Component 4: logPow = 12.63 - Conclusions:
- The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance has a long hydrocarbon chains and hydroxy groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2 and hydroxy groups. Nevertheless the prediction is seen as valid and can be used for classification and risk assessment because the KOWWIN QSAR program calculates reliable results for fatty acid esters.
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Reason / purpose for cross-reference:
- other:
- Reason / purpose for cross-reference:
- other:
- Principles of method if other than guideline:
- The partition coefficient was estimated from octanol and water solubilities.
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Partition coefficient:
- > 5.8
- Temp.:
- 20 °C
- Remarks on result:
- other: no pH is reported (calculation)
- Conclusions:
- The logPow of the test substance is > 5.8, estimated from solubilities in water and octanol.
Referenceopen allclose all
Component 1:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 17 | -CH2- [aliphatic carbon] | 0.4911 | 8.3487
Frag | 8 | -CH [aliphatic carbon] | 0.3614 | 2.8912
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723
Frag | 7 | -OH [hydroxy, aliphatic attach] |-1.4086 | -9.8602
Frag | 3 | -O- [oxygen, aliphatic attach] |-1.2566 | -3.7698
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 2 | C-O-C-O-C structure correction | 0.5036 | 1.0072
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 2 | HO-CH-C(-O-)-CH-OH structure correction | 1.0649 | 2.1298
Factor| 1 | HO-CH-C(-OH)-CH-OH structure correction | 0.5944 | 0.5944
Factor| 1 | -O-C(-C-HO)-C-O- structure correction | 0.8500 | 0.8500
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.3958
Component 2:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 31 | -CH2- [aliphatic carbon] | 0.4911 | 15.2241
Frag | 8 | -CH [aliphatic carbon] | 0.3614 | 2.8912
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723
Frag | 6 | -OH [hydroxy, aliphatic attach] |-1.4086 | -8.4516
Frag | 3 | -O- [oxygen, aliphatic attach] |-1.2566 | -3.7698
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Factor| 2 | C-O-C-O-C structure correction | 0.5036 | 1.0072
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 1 | HO-CH-C(-O-)-CH-OH structure correction | 1.0649 | 1.0649
Factor| 1 | HO-CH-C(-OH)-CH-OH structure correction | 0.5944 | 0.5944
Factor| 2 | -O-C(-C-HO)-C-O- structure correction | 0.8500 | 1.7000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 11.0617
Component 3:
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 19 | -CH2- [aliphatic carbon] | 0.4911 | 9.3309
Frag | 8 | -CH [aliphatic carbon] | 0.3614 | 2.8912
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723
Frag | 7 | -OH [hydroxy, aliphatic attach] |-1.4086 | -9.8602
Frag | 3 | -O- [oxygen, aliphatic attach] |-1.2566 | -3.7698
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Factor| 2 | C-O-C-O-C structure correction | 0.5036 | 1.0072
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 3 | HO-CH-C(-O-)-CH-OH structure correction | 1.0649 | 3.1947
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.9985
Componet 4:
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 35 | -CH2- [aliphatic carbon] | 0.4911 | 17.1885
Frag | 7 | -CH [aliphatic carbon] | 0.3614 | 2.5298
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723
Frag | 5 | -OH [hydroxy, aliphatic attach] |-1.4086 | -7.0430
Frag | 3 | -O- [oxygen, aliphatic attach] |-1.2566 | -3.7698
Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010
Factor| 2 | C-O-C-O-C structure correction | 0.5036 | 1.0072
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 1 | HO-CH-C(-O-)-CH-OH structure correction | 1.0649 | 1.0649
Factor| 1 | -O-C(-C-HO)-C-O- structure correction | 0.8500 | 0.8500
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 12.6289
Description of key information
The log Pow = 3.4, 3.99 and > 10 according to QSAR calculation with KOWWIN v1.68.
The partition coefficient estimated from octanol and water solubilities logPow > 5.8 at 20 °C confirms the calculation values for single components.
Key value for chemical safety assessment
Additional information
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