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EC number: 263-157-6 | CAS number: 61790-66-7
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 containing methodology and domain evaluation details.
- 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:
- The partition coefficient (log Kow) value for the test substance were estimated using the group contributions methodology of Molinspiration (miLogP2.2 - November 2005). Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Group contributions
- Partition coefficient type:
- other: QSAR prediction
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.7 - ca. 7.92
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- Molinspiration (miLogP2.2)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 6.03
- Remarks on result:
- other: weighted average Log Kow
- Remarks:
- Molinspiration (miLogP2.2)
- Conclusions:
- Using the group contribution method, of Molinspiration (miLogP 2.2), the weighted average partition coefficient (log Kow) value for test substance was predicted to be 6.03.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, C16-18 and C18-unsatd. DEA, was predicted using the group contribution method, of Molinspiration (miLogP 2.2) program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the group contribution method, the log Kow values for the individual constituents of the test substance ranged from 5.7 and 7.92. All constituents meet the molecular weight and log Kow descriptor domain criteria. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average Log Kow value was calculated as 6.03. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. The log Kow predictions for the test substance using Molinspiration (miLogP 2.2), can be considered to be reliable with moderate confidence.
- 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 containing methodology and domain evaluation details.
- 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:
- The partition coefficient (log Kow) value for the test substance were estimated using the KOWWIN v.1.68. program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Fragment constant method
- Partition coefficient type:
- other: QSAR prediction
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 4.85 - ca. 6.81
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- KOWWIN v.1.68. EPI SuiteTM v4.11
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.48
- Remarks on result:
- other: weighted average Log Kow
- Remarks:
- KOWWIN v.1.68. EPI SuiteTM v4.11
- Conclusions:
- Using the fragment constant method, of KOWWIN V.1.68 program of EPI SuiteTM, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 5.48.
- Executive summary:
The partition coefficent (log Kow) value for the test substance, C16-18 and C18-unsatd. DEA, was predicted using the fragment constant method, of KOWWIN V.1.68 program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the fragment constant method, the log Kow values for the individual constituents of the test substance ranged from 4.85 and 6.81. All constituents meet the molecular weight and structural fragment descriptor domain criteria, except for two of the constituents which exceed the maximum number of instances of fragment. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average Log Kow value was calculated as 5.48. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore the log Kow predictions for the test substance using KOWWIN v1.69 can be considered to be reliable with moderate confidence.
- 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 containing methodology and domain evaluation details.
- 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:
- The partition coefficient (log Kow) value for the test substance were estimated using the efficient partition algorithm (EPA) associative neural network (ASNN) method of the ALOGPS v.2.1 program from the virtual computational chemistry laboratory. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
- Type of method:
- other: Associative neural network method (ALOGPS v.2.1)
- Partition coefficient type:
- other: QSAR
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.61 - ca. 7.33
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- ALOGPS v.2.1
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.87
- Remarks on result:
- other: weighted average Log Kow
- Remarks:
- ALOGPS v.2.1
- Conclusions:
- Using the EPA and ASNN based regression equations from ALOGPS V.2.1, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 5.87.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, C16 -18 and C18-unsatd. DEA, was predicted using the EPA and ASNN based regression equations from ALOGPS V.2.1. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using EPA and ASNN method, the log Kow values for the individual constituents of the test substance ranged from 4.98 and 7.33. All constituents meet the E-indices, molecular weight and number of non-hydrogen atoms descriptor domain criteria. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 5.87. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore the log Kow predictions for the test substance using ALOGPS v.2.1 can be considered to be reliable with moderate confidence.
Referenceopen allclose all
Predicted value:
Using the group contribution method of molinspiration model, the partition coefficient (log Kow) values for the different constituents were predicted as follows:
Table 1: Log Kow predictions: Group contributionmethod
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Kow |
Log Kow * xi |
C16 |
10 |
0.11248 |
5.9 |
6.64E-01 |
C18 |
5 |
0.05199 |
6.91 |
3.59E-01 |
C18' |
32.5 |
0.33981 |
6.42 |
2.18E+00 |
C18'' |
32.5 |
0.34167 |
5.7 |
1.95E+00 |
C18''' |
10 |
0.10571 |
4.68 |
4.95E-01 |
C20 |
5 |
0.04834 |
7.92 |
3.83E-01 |
|
|
|
Log Kow = |
6.03 |
*Glycerol or DEA residues have not been considered for the QSAR prediction
Predicted value:
The predicted log Kow values for the different constituents using the fragment constant-based methodwere as follows:
Table 2: Log Kow predictions: Fragment constant method
Constituents/Carbon chain length* |
Mean/ adjusted conc. |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Kow |
Log Kow * xi |
Domain evaluation |
C16 |
10 |
0.11248 |
4.85 |
0.545532764 |
MW (ID), Structural fragments (ID) |
C18 |
5 |
0.05199 |
5.83 |
0.303123928 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 2 instances) |
C18' |
32.5 |
0.33981 |
5.62 |
1.909714816 |
MW (ID), Structural fragments (ID) |
C18'' |
32.5 |
0.34167 |
5.4 |
1.844991206 |
MW (ID), Structural fragments (ID) |
C18''' |
10 |
0.10571 |
5.19 |
0.548627714 |
MW (ID), Structural fragments (ID) |
C20 |
5 |
0.04834 |
6.81 |
0.329227031 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 4 instances) |
|
|
|
Log Kow= |
5.48 |
|
*Glycerol or DEA residues have not been considered for the QSAR prediction
Log Kow prediction results:
Log Kow(version 1.69 estimate): 4.85
SMILES : CCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C20 H41 N1 O3
MOL WT : 343.55
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 4.8494
Log Kow(version 1.69 estimate): 5.83
SMILES : CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H45 N1 O3
MOL WT : 371.61
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 20 | -CH2- [aliphatic carbon] | 0.4911 | 9.8220
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.8316
Log Kow(version 1.69 estimate): 5.62
SMILES : CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H43 N1 O3
MOL WT : 369.59
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.6166
Log Kow(version 1.69 estimate): 5.40
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H41 N1 O3
MOL WT : 367.58
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 16 | -CH2- [aliphatic carbon] | 0.4911 | 7.8576
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.4016
Log Kow(version 1.69 estimate): 5.19
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C22 H39 N1 O3
MOL WT : 365.56
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 14 | -CH2- [aliphatic carbon] | 0.4911 | 6.8754
Frag | 6 | =CH- or =C< [olefinc carbon] | 0.3836 | 2.3016
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.1866
Log Kow(version 1.69 estimate): 6.81
SMILES : CCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C24 H49 N1 O3
MOL WT : 399.66
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 22 | -CH2- [aliphatic carbon] | 0.4911 | 10.8042
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -N< [aliphatic attach] |-1.8323 | -1.8323
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 6.8138
Predicted value:
The predicted partition coefficient (log Kow) values for the different constituents using the efficient partition algorithm (EPA) associative neural network (ASNN) method were as follows:
Table 1: Log Kow predictions: EPA and ASNN based method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Kow |
Log Kow * xi |
C16 |
10 |
0.11248 |
5.64 |
0.63439274 |
C18 |
5 |
0.05199 |
6.49 |
0.337439844 |
C18' |
32.5 |
0.33981 |
6.19 |
2.103404753 |
C18'' |
32.5 |
0.34167 |
5.61 |
1.916740864 |
C18''' |
10 |
0.10571 |
4.98 |
0.526428905 |
C20 |
5 |
0.04834 |
7.33 |
0.354366246 |
|
|
|
Log Kow= |
5.87 |
*Glycerol or DEA residues have not been considered for the QSAR prediction
Description of key information
The weighted average partition coefficient value for the test substance was modelled using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the group contribution method of Molinspiration (miLogP 2.2) and the efficient partition algorithm and associative neural network-based regression equations from ALOGPS V.2.1.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.79
Additional information
Using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 5.48. Using the group contribution method of Molinspiration (miLogP 2.2), the weighted average partition coefficient (log Kow) value for the test substance was predicted to be 6.03. Using the EPA and ASNN based regression equations from ALOGPS V.2.1, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 5.87.
The average value of 5.79 was retained for risk assessment purposes.
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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.
