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EC number: 915-671-3 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2008-06-10 to 2008-12-02
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Food and Consumer Product Safety Authority (VWA), Den Haag, The Netherlands
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.38
- Remarks on result:
- other: partition coefficient determined at ambient temperature and neutral pH
- Conclusions:
- The Pow and log Pow values of the major component of the test item at neutral pH were measured to be 240 and 2.38, respectively (OECD Guideline 117, HPLC method).
- Endpoint:
- partition coefficient
- Remarks:
- log Pow and LogD
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- Software used: ACD / Percepta von ACD /Labs 2012 Release (Build 2076, 25. July 2012)
SMILES used as inoput:
O=C(C=C1)N(CC(C)CC(C)(C)CCN2C(=O)(C=CC2(=O)))C1(=O)
O=C(C=C1)N(CC(C)(C)CC(C)CCN2C(=O)(C=CC2(=O)))C1(=O) - Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: QSAR method used
- Deviations:
- no
- Principles of method if other than guideline:
- QSAR software used ACD/Percepta from ACD/Labs 2012 Release (Build 2076, 25. July 2012)
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.72
- Temp.:
- 25 °C
- Remarks on result:
- other: the same value was calculated for both constituents
- Remarks:
- QSAR software used, no pH measured
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.74
- Temp.:
- 25 °C
- pH:
- >= 0 - <= 14
- Remarks on result:
- other: logD
- Remarks:
- the same values were calculated for both constituents at all pH
- Conclusions:
- A log Pow of 2.72 was calculated for both constituents of the substance (ACD/Percepta from ACD/Labs 2012 Release (Build 2076, 25. July 2012))
Furthermore, a LogD of 1.74 was calculated for both constituents at all pH values by the same software. - Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- Software used: EPIWIN 4.1 / KOWWIN v1.68
SMILES used as inoput:
O=C(C=C1)N(CC(C)CC(C)(C)CCN2C(=O)(C=CC2(=O)))C1(=O)
O=C(C=C1)N(CC(C)(C)CC(C)CCN2C(=O)(C=CC2(=O)))C1(=O) - Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: QSAR method used
- Deviations:
- no
- Principles of method if other than guideline:
- Estimation of the Partition Coefficient (n-Octanol/Water) with EPIWIN 4.1 software program KOWWIN Program (v1.68)
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.09
- Remarks on result:
- other: the same value was calculated for both constituents
- Remarks:
- QSAR result, no information on temperature and pH available.
- Conclusions:
- A log Kow of 3.09 was calculated for both constituents of the substance (EPIWIN v4.1 / KOWWIN v1.68)
Referenceopen allclose all
The equation of the regression line, calibrated using the six selected reference substances, was:
log kâ = 0.415 x log Pow - 0.908 (r = 0.990, n = 12).
Other than the major component, two impurities with peak area > 1% have been identified. The Pow, log Pow and % area are reported in the following table.
|
Pow |
log Pow |
Area % |
Major component |
240 |
2.38 |
75 |
Impurity |
73 |
1.86 |
23 |
Impurity |
32 |
1.51 |
1.4 |
Constituent 01
Calculated LogP: 2.72 +- 0.36
LogD at pH 1.7 (Stomach): 1.74
LogD at pH 4.6 (Duodenum): 1.74
LogD at pH 6.5 (Jejunum and Ileum): 1.74
LogD at pH 7.4 (Blood): 1.74
LogD at pH 8.0 (Colon): 1.74
Constituent 02
Calculated LogP: 2.72 +- 0.36
LogD at pH 1.7 (Stomach): 1.74
LogD at pH 4.6 (Duodenum): 1.74
LogD at pH 6.5 (Jejunum and Ileum): 1.74
LogD at pH 7.4 (Blood): 1.74
LogD at pH 8.0 (Colon): 1.74
Constituent 01
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 3.09
SMILES : O=C(C=C1)N(CC(C)CC(C)(C)CCN2C(=O)(C=CC2(=O)))C1(=O)
CHEM :
MOL FOR: C17 H22 N2 O4
MOL WT : 318.38
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 2 | -N< [aliphatic attach] |-1.8323 | -3.6646
Frag | 4 | -C(=O)N [aliphatic attach] |-0.5236 | -2.0944
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Factor| 2 | Pyrrole-2,5-dione ring correction | 1.4227 | 2.8454
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.0851
Constituent 02
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 3.09
SMILES : O=C(C=C1)N(CC(C)(C)CC(C)CCN2C(=O)(C=CC2(=O)))C1(=O)
CHEM :
MOL FOR: C17 H22 N2 O4
MOL WT : 318.38
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 2 | -N< [aliphatic attach] |-1.8323 | -3.6646
Frag | 4 | -C(=O)N [aliphatic attach] |-0.5236 | -2.0944
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Factor| 2 | Pyrrole-2,5-dione ring correction | 1.4227 | 2.8454
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.0851
Description of key information
Log Pow = 2.38 at ambient temperature, pH ca. 7 (OECD Guideline 117, HPLC method)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.38
- at the temperature of:
- 25 °C
Additional information
The Pow and log Pow values of the major component of the test item: at neutral pH the Pow is 2.4E2 and the log Pow is 2.38. The QSAR estimation with ACD Labs software shows a log Pow at 2.72 for both conmponents. The QSAR estimation with EPIWIN 4.1 (KOWWIN Program (v1.68)) shows a Log Kow of 3.09 for both components.
Furthermore, the LogD of 1.74 shows no pH dependencies. The results are equal for both components.
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