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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:
guideline study
Remarks:
The study was conducted in accordance with international guidelines and in accordance with GLP. All relevant validity criteria were met.
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.58
Temp.:
22 °C
pH:
>= 6.5 - <= 6.8

 Results of partition coefficient

 

 

Pow=Co/Cw

P=log Pow

 

 

 

 

 

 

 

Measured

Average

Total Average

Measurement condition 1

a

4.19

0.62

0.62

0.58 (sd 0.026)

b

4.07

0.61

Measurement condition 2

a

3.60

0.56

0.56

b

3.66

0.56

Measurement condition 3

a

3.79

0.58

0.58

b

3.77

0.58

Co : Concentration of test substance in 1 octanol layer (mg/l)

Cw : Concentration of the test substance in water layer (mg/l)

 Measured results of pH for the water layers

 

Sample a

Sample b

Measurement condition 1

6.5

6.5

Measurement condition 2

6.5

6.5

Measurement condition 3

6.6

6.8

Test Conditions

Added amount of test substance 6.50mg

Measureemnt conditions

 

Measurement condition 1

Measurement condition 2

Measurement condition 3

Volume of 1-octanol saturated with water

5

10

20

Volume of water saturated with 1-octanol

30

25

15

Conclusions:
The partition coefficient of the test item has been determined to be log Pow 0.58 at 22°C
Executive summary:

Method

The determination was carried out using the HPLC Method, designed to be compatible with Method 107 of the OECD Guidelines for Testing of Chemicals, 12 May 1981.

 

Conclusion

The partition coefficient of the test item has been determined to be log Pow 0.58 at 22 °C

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The presented data were generated using the (Q)SAR KOWWIN as contibuting data to support read across for this endpoint.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.6: QSARs and Grouping of Chemicals. May 2008.
Principles of method if other than guideline:
(KOWWIN Program (v1.67))
GLP compliance:
no
Key result
Type:
log Pow
Partition coefficient:
0.56
Remarks on result:
other:
Remarks:
(Q)SAR estimation
Executive summary:

This prediction was performed to support the read across for the octanol-water partition coefficient endpoint. The prediction was made using the (Q)SAR KOWWIN. The estimated Log Pow is 0.56

Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Justification for type of information:
Refer to Section 13.2 for the read-across justification.
Reason / purpose:
read-across source
Key result
Type:
log Pow
Partition coefficient:
0.58
Temp.:
22 °C
pH:
>= 6.5 - <= 6.8
Conclusions:
Based on read-across assessment, the partition coefficient of the test item has been determined to be log Pow 0.58 at 22°C. The conclusion is considered valid for this substance based on a one-to-one read-across from an analogue substance.

Description of key information

log Pow 0.58 at 22 °C (Read Across)

log Pow 0.56 (KOWWIN Program (v1.67))

Key value for chemical safety assessment

Log Kow (Log Pow):
0.58
at the temperature of:
22 °C

Additional information

Read across for log Pow of 0.58 measured using the flask method, designed to be compatible with Method 107 of the OECD Guidelines for Testing of Chemicals, 12 May 1981 and showing good correlation with an estimated value for the substance.