Registration Dossier
Registration Dossier
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EC number: 269-495-0 | CAS number: 68258-72-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 18.89
- Temp.:
- 20 °C
- pH:
- 7
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 40.14
- Temp.:
- 20 °C
- pH:
- 7
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted calculation method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: estimated by calculation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 29.31
- Temp.:
- 20 °C
- pH:
- 7
Referenceopen allclose all
Estimated value, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate) : 18.89
SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(CO)CO
Mol Formula : C49 H96 O6
Mol Wt : 781.31
Type |
Number |
LogKow fragment description |
Coefficient |
Value |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
44 |
-CH2- [aliphatic carbon] |
0.4911 |
21.6084 |
Frag |
2 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-2.8172 |
Frag |
2 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-1.9010 |
Frag |
1 |
tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Factor |
1 |
Multi-alcohol correction |
0.4064 |
0.4064 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 18.8878
Estimated value, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.68) Results:
===============================
Log Kow (version 1.68 estimate): 40.14
SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Mol Formula : C93 H180 O8
Mol Wt : 1426.47
Type |
Number |
LogKow fragment description |
Coefficient |
Value |
Frag |
4 |
-CH3 [aliphatic carbon] |
0.5473 |
2.1892 |
Frag |
84 |
-CH2- [aliphatic carbon] |
0.4911 |
41.2524 |
Frag |
4 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-3.8020 |
Frag |
1 |
tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 40.1362
Estimated value, no data given for temperature and pH.
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is long chain hydrocarbon which exceeds the applicability domain of KOWWIN the value for log Pow is reported with restrictions.
The applicability domain covers log Pow up to 10 (maximum) so these values should be given as log Pow > 10.
The concrete value is reported to show the high lipophilic nature of the substance.
KOWWIN Program (v1.68) Results:
===============================
Log Kow (version 1.68 estimate): 29.31
SMILES : O=C(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
Mol Formula : C71 H138 O7
Mol Wt : 1103.89
Type |
Number |
LogKow fragment description |
Coefficient |
Value |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
64 |
-CH2- [aliphatic carbon] |
0.4911 |
31.4304 |
Frag |
1 |
-OH [hydroxy, aliphatic attach] |
-1.4086 |
-1.4086 |
Frag |
3 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-2.8515 |
Frag |
1 |
tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 29.3088
Description of key information
log Pow > 10 (QSAR, KOWWIN v1.68)
Key value for chemical safety assessment
Additional information
The log Pow of the test substance 2,2-bis(hydroxymethyl)propane-1,3-diyl didocosanoate (CAS: 68258-72-0) was determined by QSAR calculation with KOWWIN v1.68. The results of 18.89, 29.31 and 40.14, for the diester, triester and tetraester components respectively, indicate that the main components are out of the applicability domain of the QSAR model and the overall log Pow is estimated as > 10. No exact temperature and pH are given; it is assumed that the results correspond to room temperature and neutral range of pH.
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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