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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:
2021-02-10
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:
2004
Deviations:
no
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:
0.896
Temp.:
22.6 °C
Remarks on result:
other: pH not reported

Calibration Data of the refence Items
















































































Reference item



logPOW



1st Calibration



2nd Calibration



tR1
[min]



k



logk



tR2
[min]



k



logk



2-Butanone



0.3



1.842



  2.64



0.421



1.833



  2.62



0.418



4-Acetylpyridine



0.5



1.821



  2.59



0.414



1.829



  2.61



0.417



Aniline



0.9



4.137



  7.17



0.855



4.238



  7.36



0.867



Benzyl alcohol



1.1



2.860



  4.64



0.667



2.866



  4.66



0.668



Benzonitrile



1.6



9.901



18.5  



1.27  



9.914



18.6  



1.27  



Nitrobenzene



1.9



16.300  



31.2  



1.49  



16.347  



31.3  



1.50  



tR1            Retention time 1. Injection


tR2            Retention time 2. Injection


k           Capacity factor reference item


logPOW Common logarithm of the Partition Coefficient(n-octanol / water)


Results of test item




































Test item



tR
[min]



k



logk



logPOW



1stCalibration



2ndCalibration



3.282



5.48



0.739



0.898 ± 0.080
0.675 to 1.121 (95 % CI)



0.894 ± 0.081
0.669 to 1.120 (95 % CI)



3.289



5.49



0.740



 


Mean


 



3.286



5.48



0.739



0.896


Conclusions:
The log Pow value of the test item was determined to be 0.896 at 22.6 °C.
Executive summary:

The partition coefficient (n-octanol / water) of test item was determined according to OECD Guideline No. 117 (2004) and Council Regulation (EC) No. 266/2016 Method A.24 under GLP. The test was performed using HPLC-method with a concentration of 2.5 g/L in 25% acetonitrile : 75% water. Samples of the test item were analyzed via HPLC on a C18 column with diode array detection. Calibration was performed using 6 reference items with known log Pow values specified in the test guideline. The log Pow  value of the test item was determined to be 0.896 at 22.6 °C.

Description of key information

The log Pow  value of the test item was determined to be 0.896 at 22.6 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.896
at the temperature of:
22.6 °C

Additional information

An experimental study on the partition coefficient (n-octanol / water) of test item is available. The study was conducted according to OECD Guideline No. 117 (2004) and Council Regulation (EC) No. 266/2016 Method A.24 under GLP. The test was performed using HPLC-method with a concentration of 2.5 g/L in 25 % acetonitrile : 75 % water. Samples of the test item were analyzed via HPLC on a C18 column with diode array detection. Calibration was performed using 6 reference items with known log Pow values specified in the test guideline. The log Pow  value of the test item was determined to be 0.896 at 22.6 °C.