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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:
2007-03-09 to 2007-03-20
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
1992-12-29
Deviations:
not specified
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 5.7
Temp.:
25 °C
Remarks on result:
other: pH not relevant, as substance does not dissociate in water

Preliminary test:  


Pre-estimation of the partition coefficient of the test item using a calculation method. The program Log Kow (Version 1.67) was used for calculating the log Pow of the test item. The calculated value was 9.87. 


Therefore, according to the guideline, the partition coefficient n-octanol/water of the test item at room temperature was determined by the HPLC method. 


 


HPLC method 


The results from the HPLC method are summarized in Table 1 to Table 5. 


 


Table 1: Determination of the dead time t0 
























Dead time marker 



tR/min 


1st injection 



tR/min 


2nd injection 



tR/min 


3rd injection 



Formamide  - 1st measurement



1.22 



1.22 



1.22 



Formamide  - 2nd measurement  



1.22 



1.22 



1.22 



 


Dead time: t0 = 1.22 min 


 


Table 2: Calibration data 1st measurement 












































































Calibration substance 




  1. Inj. tR/min 




  1. Inj. tR/min 




  1. Inj. tR/min 



Mean 



k 



Log k 



Log Pow 



Acetophenone 



1.45



1.46



1.45



1.453



0.1913



-0.7184



1.7



Methylbenzoate 



1.57



1.57



1.57



1.57



0.2869



-0.5423



2.1



Phenylbenzoate 



1.87



1.88



1.87



1.873



0.5355



-0.2712



3.6



Biphenyl 



2.27



2.28



2.27



2.273



0.8634



-0.0638



4.0



Phenanthrene 



2.87



2.85



2.84



2.843



1.3306



0.124



4.5



Triphenylamine 



3.5



3.51



3.5



3.503



1.8716



0.2722



5.7



 


Regression: logk = a+ b · logPow


Parameters: a=-1.1083, b = 0.2523, r=0.985 


 


Table 3: Log Pow of the test item 1st measurement 


























 




  1. Inj. tR/min 




  1. Inj. tR/min 



3.Inj. tR/min 



mean 



k 



Log k 



Log Pow 



Test item 



82.38



82.37



82.44



82.397



66.5383



1.8231



11.62



 


Table 4: Calibration data 2nd measurement 












































































Calibration substance 




  1. Inj. tR/min 




  1. Inj. tR/min 




  1. Inj. tR/min 



Mean 



k 



Log k 



Log Pow 



Acetophenone 



1.46



1.45



1.45



1.453



0.1848



-0.7333



1.7



Methylbenzoate 



1.58



1.57



1.56



1.57



0.2799



-0.5530



2.1



Phenylbenzoate 



1.89



1.87



1.87



1.877



0.5299



-0.2758



3.6



Biphenyl 



2.28



2.27



2.27



2.273



0.8533



-0.0689



4.0



Phenanthrene 



2.85



2.84



2.84



2.843



1.3179



0.1199



4.5



Triphenylamine 



3.52



3.5



3.5



3.507



1.8587



0.2692



5.7



 


Regression: logk = a+ b · logPow


Parameters: a=-1.1257, b = 0.2552, r=0.985 


 


Table 5: Log Pow of the test item 2nd measurement 


























 




  1. Inj. tR/min 




  1. Inj. tR/min 



3.Inj. tR/min 



mean 



k 



Log k 



Log Pow 



Test item 



82.55



82.56



82.44



82.517



66.269



1.8213



11.62



 


 


As the calculated value of the test item was above the highest logPow of a reference substance (triphenylamine, 5.7) in both measurements, the partition coefficient of the test item was determined to be: log Pow =>5.7.

Conclusions:
The partition coefficient n-octanol/water of the test item was determined to be log Pow => 5.7.
Executive summary:

A study was conducted in accordance with EU method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be =>5.7.

Description of key information

The partition coefficient n-octanol/water of the test item was determined to be log Pow => 5.7. 

Key value for chemical safety assessment

Log Kow (Log Pow):
5.7
at the temperature of:
25 °C

Additional information

A study was conducted in accordance with EU method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be =>5.7.