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EC number: 947-796-4 | CAS number: -
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:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' 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. 7.28
- 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 7.28.
- 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 partition coefficient of the constituents were found to range from 1.62 to 10.88 leading to a weighted average value of 7.28 (US EPA, 2018), indicating that the test substance is not very soluble in water (US EPA, 2012). The estimates for the major constituents are considered to be reliable, as they fall within of the applicability domain.
Reference
Full test results:
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Log Kow | LogKow*xi | Domain evaluation |
| C16 phosphate monoester potassium salt | CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[K+].[K+] | 0.027764218 | 1.62 | 0.044978034 | ID - Molecular weight and molecular fragments |
| C16 phosphate diester potassium salt | CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCC.[K+] | 0.025229503 | 10.88 | 0.274496992 | ID - Molecular weight and molecular fragments |
| Octadecanol | CCCCCCCCCCCCCCCCCCO | 0.591062355 | 7.7164 | 4.560873558 | ID - Molecular weight and molecular fragments |
| Hexadecanol | CCCCCCCCCCCCCCCCO | 0.355943923 | 6.7342 | 2.396997569 | ID - Molecular weight and molecular fragments |
| 1 | 7.277346154 |
ID - In Domain, OD- Out Domain
| KOW | |||
| Log Kow(version 1.68 estimate): 1.62 | |||
| SMILES : CCCCCCCCCCCCCCCCOP(=O)(O(K))O(K) | |||
| CHEM : | Domain evaluation | ||
| MOL FOR: C16 H33 O4 P1 K2 | MW (Training set) | MW (Validation) | |
| MOL WT : 398.61 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | ID | 13 | 20 |
| Frag | 15 | -CH2- [aliphatic carbon] | 0.4911 | 7.3665 | ID | 18 | 28 |
| Frag | 3 | -O-P [aliphatic attach] |-0.0162 | -0.0486 | ID | 4 | 6 |
| Frag | 1 | O=P |-2.4239 | -2.4239 | ID | 1 | 4 |
| Factor| 2 | misc-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |-2.7000**| -4.0500 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 1.6203 | |||
| Log Kow(version 1.68 estimate): 10.88 | |||
| SMILES : CCCCCCCCCCCCCCCCOP(=O)(O(K))OCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C32 H66 O4 P1 K1 | MW (Training set) | MW (Validation) | |
| MOL WT : 584.95 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | ID | 13 | 20 |
| Frag | 30 | -CH2- [aliphatic carbon] | 0.4911 | 14.7330 | ID | 18 | 28 |
| Frag | 3 | -O-P [aliphatic attach] |-0.0162 | -0.0486 | ID | 4 | 6 |
| Frag | 1 | O=P |-2.4239 | -2.4239 | ID | 1 | 4 |
| Factor| 1 | misc-O-{Na,K,Li} [coef*(1+0.5*(NUM-1))] |-2.7000**| -2.7000 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 10.8841 | |||
| Log Kow(version 1.68 estimate): 7.72 | |||
| SMILES : CCCCCCCCCCCCCCCCCCO | |||
| CHEM : | |||
| MOL FOR: C18 H38 O1 | MW (Training set) | MW (Validation) | |
| MOL WT : 270.50 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | 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 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 7.7164 | |||
| Log Kow(version 1.68 estimate): 6.73 | |||
| SMILES : CCCCCCCCCCCCCCCCO | |||
| CHEM : | |||
| MOL FOR: C16 H34 O1 | MW (Training set) | MW (Validation) | |
| MOL WT : 242.45 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | 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 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 6.7342 | |||
Description of key information
The partition coefficient of the test substance was estimated using the KOWWIN v1.68 program (EPISuite v4.11) (US EPA, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.28
- at the temperature of:
- 25 °C
Additional information
Partition coefficient range: 1.62 to 10.88
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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