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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
03 February 2021 to 22 March 2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
1995
Deviations:
yes
Remarks:
The stock solution was prepared in n-octanol saturated water in place of water saturated n-octanol. Testing was performed with sulfonic acid group of the test item in its ionised form.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
2008
Deviations:
yes
Remarks:
The stock solution was prepared in n-octanol saturated water in place of water saturated n-octanol. Testing was performed with sulfonic acid group of the test item in its ionised form.
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-2.31
Temp.:
20.2 °C
pH:
2.4
Key result
Type:
Pow
Partition coefficient:
0.005
Temp.:
20.2 °C
pH:
2.4
Details on results:
The preliminary estimate of the log10Pow was calculated to be -1.1.

Definitive Test


The mean peak areas obtained for the standard, stock and sample solutions are shown in the following two tables:


Table 2: Organic Phase














































Solution



Mean Peak Area



Standard 2.96 mg/L



6.3753 x 105



Standard 2.79 mg/L



5.8918 x 105



Organic phase matrix blank



None detected



Organic Sample 1



5.5130 x 105



Organic Sample 2



5.4419 x 105



Organic Sample 3



5.5767 x 105



Organic Sample 4



5.4752 x 105



Organic Sample 5



5.5054 x 105



Organic Sample 6



5.5465 x 105



 


Table 3: Aqueous Phase






















































Solution



Mean Peak Area



Standard 12.3 mg/L



2.7298 x 106



Standard 11.1 mg/L



2.3291 x 106



Aqueous phase matrix blank



None detected



Aqueous Sample 1



2.2924 x 106



Aqueous Sample 2



2.3055 x 106



Aqueous Sample 3



2.2892 x 106



Aqueous Sample 4



2.2310 x 106



Aqueous Sample 5



2.3080 x 106



Aqueous Sample 6



2.2524 x 106



Stock Solution A



2.2492 x 106



Stock Solution B



2.2611 x 106






 


The analyzed concentration (mg/L) and test item weight (mg) of the respective phases are shown in the following table:


Table 4
















































































Flask



Total Weight (mg)*



Organic Phase



Aqueous Phase



% Recovery



Analysed Concentration (mg/L)



Weight (mg)**



Analysed Concentration (mg/L)



Weight (mg)**



pH



1



41.9



5.17



0.207



1.07 x 103



42.6



2.4



102



2



41.9



5.10



0.204



1.07 x 103



42.9



2.4



103



3



56.6



5.23



0.141



1.06 x 103



57.5



2.4



102



4



56.6



5.13



0.139



1.04 x 103



56.0



2.4



99.2



5



75.5



5.16



0.093



1.07 x 103



77.2



2.4



102



6



75.5



5.20



0.094



1.05 x 103



75.4



2.4



100






pH of n-octanol saturated water: 6.1


pH of stock solution: 2.5


Temperature: 20.2 ± 0.5°C


 


The partition coefficient determined for each flask is shown in the following table:


Table 5:

















































Flask



Organic/Aqueous Volume Ratio



Partition Coefficient



Log10Pow



Mean Partition Coefficient



1



1:1



4.85 x 10-3



-2.31



4.80 x 10-3



2



4.76 x 10-3



-2.32



3



1:2



4.91 x 10-3



-2.31



4.93 x 10-3



4



4.95 x 10-3



-2.31



5



1:4



4.81 x 10-3



-2.32



4.89 x 10-3



6



4.97 x 10-3



-2.30



Mean Pow: 4.87 x 10-3 


Log10Pow: -2.31


Pow standard deviation: 8.15 x 10-5


Validation





Organic phase: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 1.48 to 4.63 mg/L.


Aqueous phase: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 6.17 to 18.5 mg/L.


 


 










Conclusions:
The partition coefficient of the test item at pH 2.4 has been determined to be 0.00487 at 20.2 ± 0.5 °C, log10 Pow -2.31, with the sulfonic acid group of the test item in its ionized form.
Executive summary:



The partition coefficient of the test item at pH 2.4 has been determined to be 4.87 x 10-3 at 20.2 ± 0.5 °C, log10 Pow -2.31 with the sulfonic acid group of the test item in its ionized form using the shake-flask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No. 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.




Description of key information

log10Pow -2.31 at 20.2°C, pH 2.4; Walker J. A. (2021)

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.31
at the temperature of:
20.2 °C

Additional information

The test was performed with the sulfonic acid group of the test item in its ionized form.