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EC number: 271-985-4 | CAS number: 68648-28-2
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:
- The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within the applicability domain of the (Q)SAT method.
- 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. 11.647
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average partition coefficient estimation using KOWWIN v1.68
- Conclusions:
- Using the KOWWIN v1.68 program of EPI Suite v4.11, the weigthted average partition coefficient of the test substance was calculated to be 11.646.
- Executive summary:
The partition coefficient value for the test substance, were estimated using the KOWWIN v1.68 program of 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 values for the individual constituents ranged from 4.99 to 22.13, leading to a weighted average value of 11.646 for the overall test substance (US EPA, 2018), indicating that the test substance is not bioavailable - difficult to measure experimentally (US EPA, 2012). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.
Reference
Full test results:
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Log Kow | Log Kow * xi | Kow domain evaluation |
| Fatty acids C16-18 and C18-unsatd. pentaerythritol diesters | CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.084963 | 13.33 | 1.132561 | ID- Molecular weight, fragments |
| Fatty acids C16-18 and C18-unsatd. Pentaerythritol triesters | CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.023379 | 21.36 | 0.499372 | ID- Molecular weight, OD- fragments |
| Fatty acids C18 and C18-unsatd. pentaerythritol monoesters | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO | 0.075580 | 6.45 | 0.48749 | ID- Molecular weight, fragments |
| Fatty acids C18 and C18-unsatd. pentaerythritol diesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.117890 | 14.1 | 1.662253 | ID- Molecular weight, fragments |
| Fatty acids C18 and C18-unsatd. pentaerythritol triesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.097370 | 22.13 | 2.154794 | ID- Molecular weight, OD- fragments |
| Fatty acids C16-18 and C18-unsatd. glycerol diesters | CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | 0.095848 | 12.46 | 1.194265 | ID- Molecular weight, fragments |
| Fatty acids C18 and C18-unsatd. glycerol monoesters | CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO | 0.277132 | 4.99 | 1.382886 | ID- Molecular weight, fragments |
| Fatty acids C18 and C18-unsatd. glycerol diesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | 0.213756 | 13.23 | 2.827995 | ID- Molecular weight, fragments |
| Fatty acids C18 and C18-unsatd. glycerol triesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC | 0.014082 | 21.66 | 0.305022 | ID- Molecular weight, OD- fragments |
| 11.64664 |
ID - In Domain, OD- Out Domain
| Kow | |||
| Log Kow(version 1.68 estimate): 13.33 | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | |||
| CHEM : | |||
| MOL FOR: C39 H70 O6 | MW (Training set) | MW (Validation) | |
| MOL WT : 634.99 | 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 | 28 | -CH2- [aliphatic carbon] | 0.4911 | 13.7508 | ID | 18 | 28 |
| Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016 | ID | 10 | 10 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010 | ID | 3 | 6 |
| Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 | ID | 4 | 8 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 13.3318 | |||
| Log Kow(version 1.68 estimate): 21.36 | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC | |||
| C=CCC=CCC=CCC | |||
| CHEM : | |||
| MOL FOR: C57 H100 O7 | MW (Training set) | MW (Validation) | |
| MOL WT : 897.43 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
| Frag | 40 | -CH2- [aliphatic carbon] | 0.4911 | 19.6440 | OD | 18 | 28 |
| Frag | 10 | =CH- or =C< [olefinc carbon] | 0.3836 | 3.8360 | ID | 10 | 10 |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515 | ID | 3 | 6 |
| Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 | ID | 4 | 8 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 21.3584 | |||
| Log Kow(version 1.68 estimate): 6.45 | |||
| SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO | |||
| CHEM : | |||
| MOL FOR: C23 H40 O5 | MW (Training set) | MW (Validation) | |
| MOL WT : 396.57 | 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 | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016 | ID | 10 | 10 |
| Frag | 3 | -OH [hydroxy, aliphatic attach] |-1.4086 | -4.2258 | ID | 6 | 9 |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
| Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 | ID | 4 | 8 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Factor| 1 | -C(-C-OH)(-C-OH)-C-OH structure correct. | 1.0000 | 1.0000 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 6.4510 | |||
| Log Kow(version 1.68 estimate): 14.10 | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | |||
| CHEM : | |||
| MOL FOR: C41 H72 O6 | MW (Training set) | MW (Validation) | |
| MOL WT : 661.03 | 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 | 28 | -CH2- [aliphatic carbon] | 0.4911 | 13.7508 | ID | 18 | 28 |
| Frag | 8 | =CH- or =C< [olefinc carbon] | 0.3836 | 3.0688 | ID | 10 | 10 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010 | ID | 3 | 6 |
| Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 | ID | 4 | 8 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 14.0990 | |||
| Log Kow(version 1.68 estimate): 22.13 | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC | |||
| CCCC=CCC=CCC=CCC | |||
| CHEM : | |||
| MOL FOR: C59 H102 O7 | MW (Training set) | MW (Validation) | |
| MOL WT : 923.47 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
| Frag | 40 | -CH2- [aliphatic carbon] | 0.4911 | 19.6440 | OD | 18 | 28 |
| Frag | 12 | =CH- or =C< [olefinc carbon] | 0.3836 | 4.6032 | OD | 10 | 10 |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515 | ID | 3 | 6 |
| Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 | ID | 4 | 8 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 22.1256 | |||
| Log Kow(version 1.68 estimate): 12.46 | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | |||
| CHEM : | |||
| MOL FOR: C35 H62 O5 | MW (Training set) | MW (Validation) | |
| MOL WT : 562.88 | 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 | 24 | -CH2- [aliphatic carbon] | 0.4911 | 11.7864 | ID | 18 | 28 |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
| Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016 | ID | 10 | 10 |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
| Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010 | ID | 3 | 6 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 12.4634 | |||
| Log Kow(version 1.68 estimate): 4.99 | |||
| SMILES : CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO | |||
| CHEM : | |||
| MOL FOR: C19 H32 O4 | MW (Training set) | MW (Validation) | |
| MOL WT : 324.46 | 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 | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
| Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016 | ID | 10 | 10 |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | ID | 6 | 9 |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | ID | 3 | 6 |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | ID | 1 | 1 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 4.9890 | |||
| Log Kow(version 1.68 estimate): 13.23 | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | |||
| CHEM : | |||
| MOL FOR: C37 H64 O5 | MW (Training set) | MW (Validation) | |
| MOL WT : 588.92 | 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 | 24 | -CH2- [aliphatic carbon] | 0.4911 | 11.7864 | ID | 18 | 28 |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
| Frag | 8 | =CH- or =C< [olefinc carbon] | 0.3836 | 3.0688 | ID | 10 | 10 |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | ID | 6 | 9 |
| Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010 | ID | 3 | 6 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 13.2306 | |||
| Log Kow(version 1.68 estimate): 21.66 | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=C | |||
| CC=CCCCCC | |||
| CHEM : | |||
| MOL FOR: C55 H94 O6 | MW (Training set) | MW (Validation) | |
| MOL WT : 851.36 | ID | 719.92 | 991.15 |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | Training set | Validation set | |
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | ID | 13 | 20 |
| Frag | 36 | -CH2- [aliphatic carbon] | 0.4911 | 17.6796 | OD | 18 | 28 |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | ID | 16 | 23 |
| Frag | 12 | =CH- or =C< [olefinc carbon] | 0.3836 | 4.6032 | OD | 10 | 10 |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515 | ID | 3 | 6 |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 21.6636 | |||
Description of key information
The partition coefficient of the test substance was determined experimentally using an HPLC method according to OECD Guideline 117 and EU Method A.8 (Johannes, 2018) as well as with the KOWWIN v1.68 program of EPI Suite v4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.2
- at the temperature of:
- 25 °C
Additional information
- Experimental partition coefficient = 4.6 to > 6.2 at 25 °C (HPLC method).
- Weighted average QSAR based partition coefficient = 11.646 at 25°C using KOWWIN v1.68 program (EPI Suite v4.11) (US EPA, 2018). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
Overall, based on the above information, the test substance can be considered to be highly lipophillic. Considering that the QSAR predictions for log Kow >6 are not very reliable, the upper limit of the experimental result has been considered further for hazard/risk assessment.
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