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Physical & Chemical properties
Partition coefficient
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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. 2.65
- 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 estimated log Kow of the constituents were found to range from -0.06 to 5.40 leading to a weighted average value of 2.65 (US EPA, 2018) indicating that the test substance is soluble in water.
- Executive summary:
The partition coefficient value for the test substance,C10-12 and C18-unsatd. DEAwere estimated using the KOWWIN v1.68 program of EPI Suite v4.00 - 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 log Kow of the constituents were found to range from -0.06 to 5.40 leading to a weighted average value of 2.65 (US EPA, 2018). This range of partition coefficient values indicates that the test substance is 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 | log Kow*xi | Daomain evaluation |
| C6 Amide | CCCCCC(=O)N(CCO)CCO | 0.077643158 | -0.0616 | -0.004782819 | ID (Molecular weight and molecular fragments) |
| C8 Amide | CCCCCCCC(=O)N(CCO)CCO | 0.062045709 | 0.9206 | 0.05711928 | ID (Molecular weight and molecular fragments) |
| C10 Amide | CCCCCCCCCC(=O)N(CCO)CCO | 0.434091466 | 1.9028 | 0.825989241 | ID (Molecular weight and molecular fragments) |
| C12 Amide | CCCCCCCCCCCC(=O)N(CCO)CCO | 0.191481661 | 2.8856 | 0.552539481 | ID (Molecular weight and molecular fragments) |
| C14 Amide | CCCCCCCCCCCCCC(=O)N(CCO)CCO | 0.01830673 | 3.8672 | 0.070795785 | ID (Molecular weight and molecular fragments) |
| C16 Amide | CCCCCCCCCCCCCCCC(=O)N(CCO)CCO | 0.072824392 | 4.8494 | 0.353154605 | ID (Molecular weight and molecular fragments) |
| C18 Amide | CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO | 0.016696718 | 5.8316 | 0.097368579 | ID (Molecular weight and molecular fragments) |
| C18:1 Amide | CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO | 0.035432682 | 5.6166 | 0.199011204 | ID (Molecular weight and molecular fragments) |
| C18:2 Amide | CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO | 0.091477484 | 5.4016 | 0.49412478 | ID (Molecular weight and molecular fragments) |
| 2.65 |
ID - In Domain, OD- Out Domain
| Kow | |||
| Log Kow(version 1.68 estimate): -0.06 | |||
| SMILES : CCCCCC(=O)N(CCO)CCO | |||
| CHEM : | Domain evaluation | ||
| MOL FOR: C10 H21 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 203.28 | 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 | 8 | -CH2- [aliphatic carbon] | 0.4911 | 3.9288 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = -0.0616 | |||
| Log Kow(version 1.68 estimate): 0.92 | |||
| SMILES : CCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C12 H25 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 231.34 | 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 | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 0.9206 | |||
| Log Kow(version 1.68 estimate): 1.90 | |||
| SMILES : CCCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C14 H29 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 259.39 | 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 | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 1.9028 | |||
| Log Kow(version 1.68 estimate): 2.89 | |||
| SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C16 H33 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 287.45 | 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 | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 2.8850 | |||
| Log Kow(version 1.68 estimate): 3.87 | |||
| SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C18 H37 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 315.50 | 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 | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 3.8672 | |||
| Log Kow(version 1.68 estimate): 4.85 | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C20 H41 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 343.55 | 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 | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 4.8494 | |||
| Log Kow(version 1.68 estimate): 5.83 | |||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C22 H45 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 371.61 | 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 | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220 | ID | 18 | 28 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 6 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 4 | 5 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 5.8316 | |||
| Log Kow(version 1.68 estimate): 5.62 | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C22 H43 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 369.59 | 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 | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398 | ID | 18 | 28 |
| Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 | ID | 6 | 9 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 4 | 6 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 5 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 1 | 1 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 5.6166 | |||
| Log Kow(version 1.68 estimate): 5.40 | |||
| SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO | |||
| CHEM : | |||
| MOL FOR: C22 H41 N1 O3 | MW (Training set) | MW (Validation) | |
| MOL WT : 367.58 | 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 | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576 | ID | 18 | 28 |
| Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344 | ID | 6 | 9 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 4 | 6 |
| Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323 | ID | 4 | 5 |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236 | ID | 1 | 1 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 5.4016 | |||
Description of key information
The partition coefficient of the test substance was estimated using the KOWWIN v1.68 program of EPI Suite v4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.65
- at the temperature of:
- 25 °C
Additional information
(weighted average value); log Kow ranged from -0.0616 to 5.4016.
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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