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Physical & Chemical properties

Partition coefficient

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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:
1. SOFTWARE: Epi Suite

2. MODEL (incl. version number): KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: not required (KOWWIN is considered a recognised calculation method as required in the REACH Regulation, Annex VII, 7.8, column 2)

5. APPLICABILITY DOMAIN: not required (KOWWIN is considered a recognised calculation method as required in the REACH Regulation, Annex VII, 7.8, column 2)

6. ADEQUACY OF THE RESULT: not applicable (endpoint is not relevant for classification and labelling and risk assessment)
Qualifier:
according to guideline
Guideline:
other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
Version / remarks:
May 2008
Deviations:
no
Principles of method if other than guideline:
The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 using the SMILES C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O.
Type of method:
calculation method (fragments)
Remarks:
KOWWIN v1.68 using the SMILES C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
Type:
log Pow
Partition coefficient:
ca. -3.61
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value. The substance is within the applicability domain of the model.

The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as log POW = -3.61.

Conclusions:
The log Pow of the test item was calculated to be - 3.61 at 25 °C.
Executive summary:

The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as log Pow = - 3.61.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
from 2016-10-11 to 2016-10-17
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
yes
Remarks:
Since the log Pow value determined in the preliminary test was outside the application range of the guidelines only the preliminary test was performed.
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
yes
Remarks:
Since the log Pow value determined in the preliminary test was outside the application range of the guidelines only the preliminary test was performed.
Principles of method if other than guideline:
The preliminary partition coefficient (log Pow) was estimated by using a preliminary screening test as described below. Since the log Pow value determined in the preliminary test was outside the application range of the guidelines no further test was performed.
GLP compliance:
yes (incl. QA statement)
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
ca. -2.7
Temp.:
20 °C
Remarks on result:
other: pH value was not determined as it was a preliminary screening test
Details on results:
The estimated Partition Coefficient was calculated as the ratio of the concentrations of the test substance in water and n-octanol (without pH correction).

The Partition Coefficient was calculated using the formula: POW= c (n-octanol) / c (water).

Measurement

POW

 

log POW

1

0.00162

-2.79

2

0.00248

-2.61

The mean value of the log POW was determined as -2.70.

Conclusions:
The log Pow of the test item was determined to be - 2.7 at 20 °C.
Executive summary:

The octanol-water partition coefficient of the registered substance was determined in an experimental study according to Regulation (EC) No. 440/2008 method A.8 and OECD Test Guideline 107. In a preliminary test determining the solubility in the individual solvents, the log Pow was determined as – 2.7. Since the log Pow value determined in the preliminary test was outside the application range of the guidelines no further test was performed.

Description of key information

The log Pow of the test item was determined to be - 2.7 at 20 °C (reference 4.7-1).

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.7
at the temperature of:
20 °C

Additional information

The octanol-water partition coefficient of the registered substance was determined in an experimental study according to Regulation (EC) No. 440/2008 method A.8 and OECD Test Guideline 107. In a preliminary test determining the solubility in the individual solvents, the log Pow was determined as – 2.7. Since the log Pow value determined in the preliminary test was outside the application range of the guidelines no further test was performed.


Additionally, the Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as log POW= -3.61 (reference 4.7-2).