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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
01.09.2016
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)
Version / remarks:
European Commission Regulation (EC) No. 440/2008 and No. 2016/266
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.3
Temp.:
25 °C
pH:
ca. 6

Preliminary test:


Pre-estimation of the partition coefficient of the test item using a calculation method The program KOWWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was 6.5


Therefore, according to the guidelines, 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



1.06



1.06



1.06



 


Dead time: t0 = 1.06 min


 


Table 2: Calibration data 1st injection



















































































Calibration substance



tR/min



k



Log k



Log Pow



2-Butanone



1.24



0.18



-0.73



0.3



Acetanilide



1.33



0.25



-0.60



1.0



Cinnamyl alcohol



1.59



0.49



-0.31



1.9



2,6-Dichlorobenzonitrile



2.00



0.88



-0.06



2.6



Allyl phenyl ether



2.85



1.68



0.22



2.9



Benzophenone



2.58



1.42



0.15



3.2



Cumene



5.16



3.85



0.59



3.7



Diphenyl ether



4.73



3.45



0.54



4.2



Fluoranthene



9.50



7.92



0.90



5.1



4,4'-DDT



23.13



20.74



1.32



6.5



 


Regression: logPow = a+ b · log k


Parameters: a=2.5701, b = 2.821, r2=0.9811


 


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




















 



tR/min



k



Log k



Log Pow



Test item



10.88



9.22



0.96



5.2



 


Table 4: Calibration data 2nd injection



















































































Calibration substance



tR/min



k



Log k



Log Pow



2-Butanone



1.26



0.19



-0.73



0.3



Acetanilide



1.34



0.25



-0.59



1.0



Cinnamyl alcohol



1.60



0.50



-0.30



1.9



2,6-Dichlorobenzonitrile



2.01



0.89



-0.05



2.6



Allyl phenyl ether



2.85



1.68



0.22



2.9



Benzophenone



2.58



1.42



0.15



3.2



Cumene



5.16



3.85



0.59



3.7



Diphenyl ether



4.73



3.45



0.54



4.2



Fluoranthene



9.5



7.93



0.90



5.1



4,4'-DDT



23.14



20.75



1.32



6.5



 


Regression: logPow = a+ b · log k


Parameters: a = 2.561, b = 2.832, r2=0.9813


 


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




















 



tR/min



k



Log k



Log Pow



Test item



10.91



9.25



9.97



5.3



Within two injections, the partition coefficient Pow of the test item was determined to be:


log Pow 5.3

Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 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 above The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow 5.3

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
5.3
at the temperature of:
25 °C

Additional information

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow 5.3