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EC number: 949-820-9 | 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRF including domain evaluation.
- 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 constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plan sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the partition coefficient values were estimated for the major constituents of the test substance.
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.32 - ca. 23.94
- Temp.:
- 25 °C
- Remarks on result:
- other: Partition coefficient estimation using KOWWIN v1.69
- Conclusions:
- Using the KOWWIN v1.69 program (EPI Suite v4.11), the partition coefficient range for major constituents of the test substance was estimated to be 3.32 to 23.94, indicating overall very high lipophilicity.
- Executive summary:
The partition coefficient value for the test substance were estimated using the KOWWIN v1.69 program (EPI Suite v4.11). Since the test substance is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plan sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the partition coefficient values were estimated for the major constituents of the test substance. SMILES was used as the input parameter. Using the KOWWIN v1.69 program (EPI Suite v4.11), the partition coefficient range for major constituents of the test substance was estimated to be 3.32 to 23.94 (US EPA, 2019) which indicated that the test substance is very hydrophibic and not readily bioavailable (US EPA, 2012). All of the constituents meet the MW domain criteria, however three out of fifteen constituents do not meet the structural fragment descriptors domain criteria as defined in the KOWWIN User guide of EPI SuiteTM. Therefore, the overall predictions for the constituents can be considered to be accurate with moderate uncertainty or reliable with moderate confidence.
Reference
Results
Category name of constituents |
Constituent name* |
Log Kow (est / exp) |
Domain evaluation |
Glycerides, vegetable-oil |
Trioctanoin |
9.2 |
ID - MW & Structural Fragments |
Tristearin |
23.94 |
ID - MW, OD- Structural fragment - one (1) out of four (4) fragments (aliphatic carbon (-CH2-)) |
|
Triolein |
23.29 |
ID - MW, OD - Structural fragment - one (1) out of five (5) fragments (aliphatic carbon (-CH2-)) |
|
Glycerides, vegetable-oil, mono- and di- |
Glycerol 1,3-dilaurate |
9.18 |
ID - MW & Structural Fragments |
Glycerol monolaurate |
3.67 |
ID - MW & Structural Fragments |
|
Fatty acids, vegetable-oil |
Lauric acid |
4.6 |
Experimental value |
Fatty acids, vegetable-oil, Me esters |
Methyl caprylate |
3.32 |
ID - MW & Structural Fragments |
Methyl stearate |
8.35 |
Experimental value |
|
Methyl oleate |
7.45 |
Experimental value |
|
Squalene |
Squalene |
14.12 |
ID - MW, OD - Structural fragment - one (1) out of three (3) fragments (olefinc carbon (=CH- or =C<)) |
Vitamin E |
alpha-tocopherol |
11.63 |
ID - MW & Structural Fragments |
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols) |
beta-sitosterol (as sterol) |
9.65 |
ID - MW & Structural Fragments |
beta-sitosterol (as sterol ester) |
9.65 |
ID - MW & Structural Fragments |
|
Long chain hydrocarbons (C27 and C33 or C34) |
2,6,10,15,19,23‐hexamethyltetracosane |
14.63 |
ID - MW & Structural Fragments |
Heptane |
Heptane |
4.66 |
Experimental value |
ID - in domain, OD - out domain, MW - molecular weight
*All identified constituents have been considered for QSAR modelling;
| Log Kow | |||
| Log Kow(version 1.69 estimate): 9.20 | |||
| SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | |||
| CHEM : | |||
| MOL FOR: C27 H50 O6 | MW | ||
| MOL WT : 470.70 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | 13 | 20 | ID |
| Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220 | 18 | 28 | ID |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | 16 | 23 | ID |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 9.2028 | |||
| Log Kow(version 1.69 estimate): 23.94 | |||
| SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC | |||
| CCCCC | |||
| CHEM : | |||
| MOL FOR: C57 H110 O6 | MW | ||
| MOL WT : 891.51 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | 13 | 20 | ID |
| Frag | 50 | -CH2- [aliphatic carbon] | 0.4911 | 24.5550 | 18 | 28 | OD |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | 16 | 23 | ID |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 23.9358 | |||
| Log Kow(version 1.69 estimate): 23.29 | |||
| SMILES : O=C(OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C | |||
| CCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C57 H104 O6 | MW | ||
| MOL WT : 885.46 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 | 13 | 20 | ID |
| Frag | 44 | -CH2- [aliphatic carbon] | 0.4911 | 21.6084 | 18 | 28 | OD |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | 16 | 23 | ID |
| Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016 | 10 | 10 | ID |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -2.8515 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 23.2908 | |||
| Log Kow(version 1.69 estimate): 9.18 | |||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C27 H52 O5 | MW | ||
| MOL WT : 456.71 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | 13 | 20 | ID |
| Frag | 22 | -CH2- [aliphatic carbon] | 0.4911 | 10.8042 | 18 | 28 | ID |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | 16 | 23 | ID |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | 6 | 9 | ID |
| Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 9.1796 | |||
| Log Kow(version 1.69 estimate): 3.67 | |||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)CO | |||
| CHEM : | |||
| MOL FOR: C15 H30 O4 | MW | ||
| MOL WT : 274.40 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | 13 | 20 | ID |
| Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932 | 18 | 28 | ID |
| Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 | 16 | 23 | ID |
| Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172 | 6 | 9 | ID |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | 3 | 6 | ID |
| Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064 | |||
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 3.6696 | |||
| Log Kow(version 1.69 estimate): 5.00 | |||
| Experimental Database Structure Match: | |||
| Name : DODECANOIC ACID | |||
| CAS Num : 000143-07-7 | |||
| Exp Log P: 4.60 | |||
| Exp Ref : SANGSTER (1993) | |||
| SMILES : CCCCCCCCCCCC(=O)O | |||
| CHEM : | |||
| MOL FOR: C12 H24 O2 | MW | ||
| MOL WT : 200.32 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 | 13 | 20 | ID |
| Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | 18 | 28 | ID |
| Frag | 1 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895 | 3 | 3 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 4.9978 | |||
| Log Kow(version 1.69 estimate): 3.32 | |||
| SMILES : CCCCCCCC(=O)OC | |||
| CHEM : | |||
| MOL FOR: C9 H18 O2 | MW | ||
| MOL WT : 158.24 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | 13 | 20 | ID |
| Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466 | 18 | 28 | ID |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 3.3197 | |||
| Log Kow(version 1.69 estimate): 8.23 | |||
| Experimental Database Structure Match: | |||
| Name : METHYL STEARATE | |||
| CAS Num : 000112-61-8 | |||
| Exp Log P: 8.35 | |||
| Exp Ref : KROP,HB ET AL. (1997) | |||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)OC | |||
| CHEM : | |||
| MOL FOR: C19 H38 O2 | MW | ||
| MOL WT : 298.51 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | 13 | 20 | ID |
| Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576 | 18 | 28 | ID |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 8.2307 | |||
| Log Kow(version 1.69 estimate): 8.02 | |||
| Experimental Database Structure Match: | |||
| Name : METHYL OLEATE | |||
| CAS Num : 000112-62-9 | |||
| Exp Log P: 7.45 | |||
| Exp Ref : KROP,HB ET AL. (1997) | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC | |||
| CHEM : | |||
| MOL FOR: C19 H36 O2 | MW | ||
| MOL WT : 296.50 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | 13 | 20 | ID |
| Frag | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754 | 18 | 28 | ID |
| Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 | 10 | 10 | ID |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505 | 3 | 6 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 8.0157 | |||
| Log Kow(version 1.69 estimate): 14.12 | |||
| SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C | |||
| CHEM : | |||
| MOL FOR: C30 H50 | MW | ||
| MOL WT : 410.73 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 8 | -CH3 [aliphatic carbon] | 0.5473 | 4.3784 | 13 | 20 | ID |
| Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110 | 18 | 28 | ID |
| Frag | 12 | =CH- or =C< [olefinc carbon] | 0.3836 | 4.6032 | 10 | 10 | OD |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 14.1216 | |||
| Log Kow(version 1.69 estimate): 11.63 | |||
| SMILES : Oc1cc2c(c(c1C)C)OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2 | |||
| CHEM : | |||
| MOL FOR: C28 H48 O2 | MW | ||
| MOL WT : 416.69 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 7 | -CH3 [aliphatic carbon] | 0.5473 | 3.8311 | 13 | 20 | ID |
| Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | 18 | 28 | ID |
| Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842 | 16 | 23 | ID |
| Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | 24 | 30 | ID |
| Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802 | 3 | 4 | ID |
| Frag | 1 | -O- [oxygen, one aromatic attach] |-0.4664 | -0.4664 | 3 | 5 | ID |
| Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 | 4 | 8 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 11.6314 | |||
| Log Kow(version 1.69 estimate): 9.65 | |||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | |||
| CHEM : | |||
| MOL FOR: C29 H50 O1 | MW | ||
| MOL WT : 414.72 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838 | 13 | 20 | ID |
| Frag | 11 | -CH2- [aliphatic carbon] | 0.4911 | 5.4021 | 18 | 28 | ID |
| Frag | 8 | -CH [aliphatic carbon] | 0.3614 | 2.8912 | 16 | 23 | ID |
| Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 | 10 | 10 | ID |
| Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086 | 6 | 9 | ID |
| Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 | 4 | 8 | ID |
| Factor| 6 | Fused aliphatic ring unit correction |-0.3421 | -2.0526 | 8 | 8 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 9.6473 | |||
| Log Kow(version 1.69 estimate): 14.63 | |||
| SMILES : CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | |||
| CHEM : | |||
| MOL FOR: C30 H62 | MW | ||
| MOL WT : 422.83 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 8 | -CH3 [aliphatic carbon] | 0.5473 | 4.3784 | 13 | 20 | ID |
| Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576 | 18 | 28 | ID |
| Frag | 6 | -CH [aliphatic carbon] | 0.3614 | 2.1684 | 16 | 23 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 14.6334 | |||
| Log Kow(version 1.69 estimate): 3.78 | |||
| Experimental Database Structure Match: | |||
| Name : N-HEPTANE | |||
| CAS Num : 000142-82-5 | |||
| Exp Log P: 4.66 | |||
| Exp Ref : MILLER,MM ET AL. (1985) | |||
| SMILES : CCCCCCC | |||
| CHEM : | |||
| MOL FOR: C7 H16 | MW | ||
| MOL WT : 100.21 | 18.02 | 991.15 | ID |
| -------+-----+--------------------------------------------+---------+-------- | |||
| TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946 | 13 | 20 | ID |
| Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 | 18 | 28 | ID |
| Const | | Equation Constant | | 0.2290 | |||
| -------+-----+--------------------------------------------+---------+-------- | |||
| Log Kow = 3.7791 | |||
Description of key information
The partition coefficient of the test substance was determined for the major and relevant constituents using the KOWWIN v1.68 program of EPISuiteTM v4.11 (US EPA, 2019).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 23.94
- at the temperature of:
- 25 °C
Additional information
log Kow values for the constituents ranged from 3.32 to 23.94
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.
