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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:
15 March 2013 to 21 August 2014
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)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
20 °C
pH:
7
Details on results:
The Partition Coefficient is log Pow >6.5.

Based on the composition of the test material, , the test item contained multiple components and the partition coefficient was expected to be high; therefore, the HPLC method was the most suitable for determination of partition coefficient for this test material.


 


The method guidelines for the HPLC method state that methanol is the preferred solvent for mobile phase; however, the test material demonstrated insufficient solubility in methanol for this to be practical. Therefore, THF was used in place of methanol in preparing the mobile phase for the testing.


 


Preparation of reference standard solution :


Solutions of reference standards (see following table) were prepared in THF.


 









































Standard



Purity (%)



Concentration (mg/L)



2-Butanone



>99.7



5.13x 103



Toluene



>99



3.59 X 103



Naphthalene



99



438



Phenanthrene



97



28.0



Triphenylamine



99+



199



DDT



98



207



 


The dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:


 








































































Standard



Retention Time (min)



Mean Retention Time (min)



Capacity Factor (k')



Log10 k’



Log10 Pow



Injection 1



Injection 2



2-Butanone



1.922



1.924



1.923



0.253



-0.597



0.3



Toluene



3.383



3.386



3.385



1.21



8.10 x 10-2



2.7



Naphthalene



3.331



3.334



3.333



1.17



6.86 x 10-2



3.6



Phenanthrene



3.575



3.574



3.575



1.33



0.123



4.5



Triphenylamine



4.972



4.972



4.972



2.24



0.350



5.7



DDT



6.647



6.648



6.648



3.33



0.523



6.5



 


The chromatography of the test item showed several peaks with well-defined and reproducible retention times. Based on the chromatographic data, the test item was considered to be stable during the test procedure.


 


Partition coefficient of sample :


The retention times, capacity factors and log10 Pow values determined for the sample are shown in the following table


 


 



















































































































































































Peak



Injection



Retention Time



Capacity Factor (k')



Log10 k'



Log10 Pow



1



1



22.008



13.3



1.13



> 6.5



2



22,017



13.3



1.13



>6.5



2



1



25.088



15.3



1.19



> 6.5



2



25.151



15.4



1.19



>6.5



3



1



28.478



17.6



1.24



> 6.5



2



28.513



17.6



1.25



>6.5



4


 



1



32.064



19.9



1.30



> 6.5



2



32.164



20.0



1.30



>6.5



5



1



36.504



22.8



1.36



> 6.5



2



36.516



22.8



1.36



>6.5



6



1



41.421



26.0



1.42



>6.5



2



41.435



26.0



1.42



>6.5



7



1



47.163



29.7



1.47



> 6.5



2



47.082



29.7



1.47



>6.5



8



1



53.339



33.7



1.53



> 6.5



2



53.372



33.8



1.53



>6.5



9



1



60.687



38.5



1.59



> 6.5



2



60.758



38.6



1.59



>6.5



10



1



68.510



43.6



1.64



> 6.5



2



68.197



43.4



1.64



> 6.5



11



1



77.988



49.8



1.70



> 6.5



2



77.067



49.2



1.69



>6.5


Conclusions:
According the TG OECD 117 and GLP study, the partition coefficient of the test item is greater than > 3.16 x 106, log10 Pow > 6.5, based on the reference standard with the highest log10 Pow tested.
Executive summary:

A study was conducted in accordance with GLP and OECD Testing Guideline No. 117 to determine the Partition Coefficient of the test item.  The chromatography of the test item showed several peaks with well-defined and reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the study. The partition coefficient of the test item has been determined to be greater than 3 .16 x 106 (log10 P ow > 6.5).

Description of key information

In an OECD 117 study conducted according to GLP, the Partition Coefficient of the test material is log Pow greater than 6.5.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5
at the temperature of:
20 °C

Additional information

Key Study:


In an OECD 117 study, conducted on the registered substance according to GLP, the Partition Coefficient of the test material is log Pow greater than 6.5.


 


Supporting Studies:


In an EU Method A8 study, not conducted according to GLP, the Partition Coefficient of the structurally similar read across substance is greater than 5.7 at 23°.


In an EU Method A8, not conducted according to GLP, the Partition Coefficient of the structurally similar read across substance is log Pow greater than 5.7 at 23°.