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EC number: 700-972-2 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- From June 02, 2012 to August 21, 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes
- Remarks:
- (OECD GLP)
- Type of method:
- other: Estimation method using the n-octanol solubility of the test substance and the critical micelle concentration
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- Pow
- Partition coefficient:
- > 1 000 000
- Temp.:
- 20 °C
- Remarks on result:
- other: pH was not reported
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6
- Temp.:
- 20 °C
- Remarks on result:
- other: pH was not reported
- Details on results:
- After the stirring period, the test sample was clear and no undissolved test substance was observed. From this, it was concluded that the n-octanol solubility of C18-unsatd, diethanolamide at 20°C was > 1x103 g/L.
The Pow, calculated as the quotient of the n-octanol- and critical micelle concentration, is > 1x106. It corresponds with a log Pow value of > 6. - Conclusions:
- Under the conditions of the study, the partition coefficient of the test substance was determined to be 1x10E6 at 20°C. This corresponds to a log Pow value of >6.
- Executive summary:
A study was conducted to determine the partition coefficient of the test substance, C18 -unsatd. DEA, using an estimation method based on the n-octanol solubility and the critical micelle concentration according to EU and US EPA guidelines. Under the conditions of the study, the partition coefficient was determined to be 1x10E6 at 20°C. This corresponds to a log Pow value of >6 (Baltussen, 2012).
- 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. 1.86 - ca. 8.66
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- Molinspiration (miLogP2.2)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.59
- 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 5.59.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, 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 1.86 to 8.66. 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). 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 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. 0.92 - ca. 7.58
- 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. 5.26
- 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 5.26.
- Executive summary:
The Partition coefficient (log Kow) value for the test substance, 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 0.92 and 7.8. All constituents meet the molecular weight and structural fragment descriptor domain criteria, except for five of the constituents, where one of the fragments exceeded the maximum number of instances. 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). 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. 1.47 - ca. 8.02
- Remarks on result:
- other: predicted for the main constituents
- Remarks:
- ALOGPS v.2.1
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 5.53
- 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 5.53.
- Executive summary:
The partition coefficient (log Kow) value for the test substance, 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 the Associative neural network method, the log Kow values for the individual constituents of the test substance ranged from 1.47 to 8.02. 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). 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 contribution method
Constituents/Carbon chain length* |
Mean/adjusted conc |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
Log Kow |
Log Kow * xi |
C8 |
1.2 |
0.01751 |
1.86 |
3.26E-02 |
C10 |
1.2 |
0.01562 |
2.87 |
4.48E-02 |
C11' |
0 |
0.00000 |
2.85 |
0.00E+00 |
C12 |
1.2 |
0.01410 |
3.88 |
5.47E-02 |
C14 |
1.2 |
0.01284 |
4.89 |
6.28E-02 |
C16 |
5 |
0.04914 |
5.9 |
2.90E-01 |
C18 |
2.5 |
0.02272 |
6.91 |
1.57E-01 |
C18' |
30 |
0.27408 |
6.42 |
1.76E+00 |
C18'' |
30 |
0.27558 |
5.7 |
1.57E+00 |
C18''' |
30 |
0.27710 |
4.68 |
1.30E+00 |
C20 |
1 |
0.00845 |
7.92 |
6.69E-02 |
C20' |
1 |
0.00849 |
7.43 |
6.31E-02 |
C20'' |
1 |
0.00853 |
6.71 |
5.73E-02 |
C22 |
1 |
0.00789 |
8.66 |
6.84E-02 |
C22' |
1 |
0.00793 |
8.37 |
6.64E-02 |
|
|
|
Log Kow= |
5.59 |
*Glycerol or DEA residues have not been considered for the QSAR prediction
Predicted value (model result):
The predicted log Kow values for the different constituents using the fragment constant method were 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 |
C8 |
1.2 |
0.01751 |
0.92 |
0.016113778 |
MW (ID), Structural fragments (ID) |
C10 |
1.2 |
0.01562 |
1.9 |
0.029679779 |
MW (ID), Structural fragments (ID) |
C11' |
0 |
0.00000 |
2.26 |
0 |
MW (ID), Structural fragments (ID) |
C12 |
1.2 |
0.01410 |
2.89 |
0.040737635 |
MW (ID), Structural fragments (ID) |
C14 |
1.2 |
0.01284 |
3.87 |
0.049701773 |
MW (ID), Structural fragments (ID) |
C16 |
5 |
0.04914 |
4.85 |
0.238342136 |
MW (ID), Structural fragments (ID) |
C18 |
2.5 |
0.02272 |
5.83 |
0.132434217 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 2 instances) |
C18' |
30 |
0.27408 |
5.62 |
1.5403393 |
MW (ID), Structural fragments (ID) |
C18'' |
30 |
0.27558 |
5.4 |
1.488134478 |
MW (ID), Structural fragments (ID) |
C18''' |
30 |
0.27710 |
5.19 |
1.438165882 |
MW (ID), Structural fragments (ID) |
C20 |
1 |
0.00845 |
6.81 |
0.057535444 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 4 instances) |
C20' |
1 |
0.00849 |
6.6 |
0.056043079 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 2 instances) |
C20'' |
1 |
0.00853 |
6.38 |
0.054451582 |
MW (ID), Structural fragments (ID) |
C22 |
1 |
0.00789 |
7.8 |
0.06157637 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 6 instances) |
C22' |
1 |
0.00793 |
7.58 |
0.060123547 |
MW (ID), Structural fragment (OD) - 1 out of 5 fragments (aliphatic carbon (-CH2-), exceeds by 4 instances) |
|
|
|
Log Kow= |
5.26 |
|
*Glycerol or DEA residues have not been considered for the QSAR prediction
Log Kow prediction results:
Log Kow(version 1.69 estimate): 0.92
SMILES : CCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C12 H25 N1 O3
MOL WT : 231.34
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110
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 = 0.9206
Log Kow(version 1.69 estimate): 1.90
SMILES : CCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C14 H29 N1 O3
MOL WT : 259.39
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
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 = 1.9028
Log Kow(version 1.69 estimate): 2.26
SMILES : OCCN(CCO)C(=O)CCCCCCCCC=C
CHEM :
MOL FOR: C15 H29 N1 O3
MOL WT : 271.40
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 12 | -CH2- [aliphatic carbon] | 0.4911 | 5.8932
Frag | 1 | =CH2 [olefinic carbon] | 0.5184 | 0.5184
Frag | 1 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.3836
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 = 2.2575
Log Kow(version 1.69 estimate): 2.89
SMILES : CCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C16 H33 N1 O3
MOL WT : 287.45
-------+-----+--------------------------------------------+---------+--------
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 | 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 = 2.8850
Log Kow(version 1.69 estimate): 3.87
SMILES : CCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C18 H37 N1 O3
MOL WT : 315.50
-------+-----+--------------------------------------------+---------+--------
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 | 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 = 3.8672
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
Log Kow(version 1.69 estimate): 6.60
SMILES : CCCCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C24 H47 N1 O3
MOL WT : 397.65
-------+-----+--------------------------------------------+---------+--------
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 | =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 = 6.5988
Log Kow(version 1.69 estimate): 6.38
SMILES : CCCCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C24 H45 N1 O3
MOL WT : 395.63
-------+-----+--------------------------------------------+---------+--------
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 | 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 = 6.3838
Log Kow(version 1.69 estimate): 7.80
SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C26 H53 N1 O3
MOL WT : 427.72
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 24 | -CH2- [aliphatic carbon] | 0.4911 | 11.7864
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 = 7.7960
Log Kow(version 1.69 estimate): 7.58
SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)N(CCO)CCO
CHEM :
MOL FOR: C26 H51 N1 O3
MOL WT : 425.70
-------+-----+--------------------------------------------+---------+--------
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 | =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 = 7.5810
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 |
C8 |
1.2 |
0.01751 |
1.47 |
0.025747015 |
C10 |
1.2 |
0.01562 |
2.66 |
0.04155169 |
C11' |
0 |
0.00000 |
2.83 |
0 |
C12 |
1.2 |
0.01410 |
3.67 |
0.051732568 |
C14 |
1.2 |
0.01284 |
4.7 |
0.060361327 |
C16 |
5 |
0.04914 |
5.64 |
0.277164876 |
C18 |
2.5 |
0.02272 |
6.49 |
0.14742677 |
C18' |
30 |
0.27408 |
6.19 |
1.696565884 |
C18'' |
30 |
0.27558 |
5.61 |
1.546006375 |
C18''' |
30 |
0.27710 |
4.98 |
1.379974199 |
C20 |
1 |
0.00845 |
7.33 |
0.061928752 |
C20' |
1 |
0.00849 |
7.02 |
0.059609457 |
C20'' |
1 |
0.00853 |
6.41 |
0.054707624 |
C22 |
1 |
0.00789 |
8.02 |
0.063313139 |
C22' |
1 |
0.00793 |
7.78 |
0.06170992 |
|
|
|
Log Kow= |
5.53 |
*Glycerol or DEA residues have not been considered for the QSAR prediction
Description of key information
The partition coefficient was determined according to EU Method A8 (estimation method base on n-octanol solubility and the critical micelle concentration) (Baltussen, 2012).
Weighted average partition coefficient values for the substance were also 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):
- 5.46
- at the temperature of:
- 20 °C
Additional information
The partition coefficient was determined to be 1x10E6 at 20°C. This corresponds to a log Pow value of >6 (Baltussen, 2012).
Using the fragment constant method of the KOWWIN V.1.68 program of EPI Suite, the weighted average partition coefficient (log Kow) value for the test substance was predicted to be 5.26. 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 5.59. 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 5.53.
An average of the modelled values (log Kow = 5.46) was retained for risk assessment purposes.
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