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EC number: 273-159-9 | CAS number: 68951-62-2
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:
- 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:
- See below under 'overall remarks' for applicability domain
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 6.61
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average partition coefficient estimation using KOWWIN v1.68
- Conclusions:
- Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be 6.61.
- Executive summary:
The partition coefficient value for the test substance were estimated using the KOWWIN v1.68 program (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated weighted average partition coefficient value of the test substance was calculated to be 6.61 (US EPA, 2018), indicating that the test substance is not very soluble in water (US EPA, 2012). The estimates for all the constituents are reliable and accurate and within the applicability domain.
Reference
Full test results:
Chemical names |
SMILES |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Kow |
Log Kow*xi |
Domain evaulation |
N-(1-Hydroxy-2-Methylpropan-2-yl) Hexadecanamide |
CCCCCCCCCCCCCCCC(=O)NC(C)(C)CO |
0.494140 |
6.08 |
3.00269002 |
ID (Molecular weight and fragments) |
N-(1-Hydroxy-2-Methylpropan-2-yl) Octadecanamide |
CCCCCCCCCCCCCCCCCC(=O)NC(C)(C)CO |
0.455163 |
7.06 |
3.212903085 |
ID (Molecular weight and fragments) |
Methyl Stearate |
CCCCCCCCCCCCCCCCCC(=O)OC |
0.024099 |
8.23 |
0.198351772 |
ID (Molecular weight and fragments) |
Methyl palmitate |
CCCCCCCCCCCCCCCC(=O)OC |
0.026598 |
7.25 |
0.192798342 |
ID (Molecular weight and fragments) |
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6.61 |
|
ID - In Domain, OD- Out Domain
Kow |
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Log Kow(version 1.68 estimate): 6.08 |
Domain evaluation |
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MW (Training set) |
MW (Validation) |
SMILES : CCCCCCCCCCCCCCCC(=O)NC(C)(C)CO |
ID |
719.92 |
991.15 |
CHEM : |
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MOL FOR: C20 H41 N1 O2 |
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MOL WT : 327.56 |
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-------+-----+--------------------------------------------+---------+-------- |
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TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
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-------+-----+--------------------------------------------+---------+-------- |
|
Training set |
Validation set |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 |
ID |
13 |
20 |
Frag | 15 | -CH2- [aliphatic carbon] | 0.4911 | 7.3665 |
ID |
18 |
28 |
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 |
ID |
6 |
9 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 |
ID |
4 |
5 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 |
ID |
4 |
5 |
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 |
ID |
4 |
8 |
Const | | Equation Constant | | 0.2290 |
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-------+-----+--------------------------------------------+---------+-------- |
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Log Kow = 6.0766 |
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Log Kow(version 1.68 estimate): 7.06 |
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MW (Training set) |
MW (Validation) |
SMILES : CCCCCCCCCCCCCCCCCC(=O)NC(C)(C)CO |
ID |
719.92 |
991.15 |
CHEM : |
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MOL FOR: C22 H45 N1 O2 |
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MOL WT : 355.61 |
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-------+-----+--------------------------------------------+---------+-------- |
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TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
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-------+-----+--------------------------------------------+---------+-------- |
|
Training set |
Validation set |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 |
ID |
13 |
20 |
Frag | 17 | -CH2- [aliphatic carbon] | 0.4911 | 8.3487 |
ID |
18 |
28 |
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 |
ID |
6 |
9 |
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962 |
ID |
4 |
5 |
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 |
ID |
4 |
5 |
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 |
ID |
4 |
8 |
Const | | Equation Constant | | 0.2290 |
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-------+-----+--------------------------------------------+---------+-------- |
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Log Kow = 7.0588 |
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Log Kow(version 1.68 estimate): 8.23 |
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MW (Training set) |
MW (Validation) |
Experimental Database Structure Match: |
ID |
719.92 |
991.15 |
Name : METHYL STEARATE |
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CAS Num : 000112-61-8 |
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Exp Log P: 8.35 |
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Exp Ref : KROP,HB ET AL. (1997) |
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SMILES : CCCCCCCCCCCCCCCCCC(=O)OC |
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CHEM : |
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MOL FOR: C19 H38 O2 |
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MOL WT : 298.51 |
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-------+-----+--------------------------------------------+---------+-------- |
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TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
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-------+-----+--------------------------------------------+---------+-------- |
|
Training set |
Validation set |
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 |
ID |
13 |
20 |
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576 |
ID |
18 |
28 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 |
ID |
3 |
6 |
Const | | Equation Constant | | 0.2290 |
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-------+-----+--------------------------------------------+---------+-------- |
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Log Kow = 8.2307 |
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Log Kow(version 1.68 estimate): 7.25 |
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MW (Training set) |
MW (Validation) |
Experimental Database Structure Match: |
ID |
719.92 |
991.15 |
Name : METHYL HEXADECANOATE |
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CAS Num : 000112-39-0 |
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Exp Log P: 7.38 |
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Exp Ref : KROP,HB ET AL. (1997) |
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SMILES : CCCCCCCCCCCCCCCC(=O)OC |
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CHEM : |
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MOL FOR: C17 H34 O2 |
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MOL WT : 270.46 |
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-------+-----+--------------------------------------------+---------+-------- |
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TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
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-------+-----+--------------------------------------------+---------+-------- |
|
Training set |
Validation set |
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 |
ID |
13 |
20 |
Frag | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754 |
ID |
18 |
28 |
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 |
ID |
3 |
6 |
Const | | Equation Constant | | 0.2290 |
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-------+-----+--------------------------------------------+---------+-------- |
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Log Kow = 7.2485 |
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Description of key information
The partition coefficient of the test substance was estimated using the KOWWIN v1.68 program of EPISuite v4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.61
- at the temperature of:
- 25 °C
Additional information
Partition coefficient range: 6.08 to 8.23
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.
