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Physical & Chemical properties

Partition coefficient

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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

The equation of the regression line, calibrated using the six selected reference substances, was:

log k’ = 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

 

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

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

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.

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

Conclusions:
A log Kow of 3.09 was calculated for both constituents of the substance (EPIWIN v4.1 / KOWWIN v1.68)

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.