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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
no guideline followed
Principles of method if other than guideline:
The preliminary partition coefficient (log Pow) was estimated using a preliminary screening test.
GLP compliance:
yes
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Product no. B4429, Lot no. SLBK5235V
- Expiration date of the lot/batch: 30 April 2018
- Purity test date: na

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: no
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-2.26
Temp.:
20 °C
pH:
> 0 - < 14
Remarks on result:
other:
Remarks:
pH value was not determined as it was a preliminary screening test
Details on results:
The partition coefficient was calculated as the ratio of the concentrations of the test substance in water and in n-octanol (without pH correction).

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

Measurement

POW

 

log POW

1

0.0048

-2.32

2

0.0063

-2.20

The mean value of the log POW was determined by averaging the two measurements as -2.26.

Executive summary:

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

Measurement

POW

 

log POW

1

0.0048

-2.32

2

0.0063

-2.20

The mean value of the log POWwas determined by averaging the two measurements as -2.26.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
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: C(CO)N(CCO)C(CO)(CO)CO

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:
no guideline followed
Principles of method if other than guideline:
The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 using the SMILES C(CO)N(CCO)C(CO)(CO)CO
Type of method:
calculation method (fragments)
Remarks:
KOWWIN v1.68 using the SMILES C(CO)N(CCO)C(CO)(CO)CO
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
not applicable
Type:
log Pow
Partition coefficient:
ca. -2.83

 The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as log POW = -2.83.

Executive summary:

 The Partition Coefficient was calculated with the atom/fragment contribution method KOWWIN v1.68 as log POW= -2.83.

Description of key information

A preliminary experimental screening test resulted in an estimated value for log POW of -2.26 (SIA96).

Since the OECD Guideline 107 applies to log POW values between -2 and 4 no further tests were performed.

The Partition Coefficient was therefore additionally calculated with the atom/fragment contribution method KOWWIN v1.68 as log POW= -2.83.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.26
at the temperature of:
20 °C

Additional information