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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:
from 2020-05-12 to 2020-06-16
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
2008
Deviations:
no
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:
> 6.5
Temp.:
20 °C
pH:
7

After the measurements of the retention times tR the log k values of the reference items were plotted as a function of their log Pow values.


The partition coefficient of the test item can be obtained by interpolation of the calculated capacity factor on the calibration graph of the reference items.


Retention time of the dead time marker


















 



1st run



2nd run



mean value



t0 (min)



2.679



2.678



2.679



Retention times of the reference items (1st measurement)






























































reference item



tR



k



log k



log Pow



Acetanilide



3.345



0.249



-0.604



1.0



4-Methyl benzyl alcohol



3.612



0.349



-0.458



1.6



Cinnamyl alcohol



3.664



0.368



-0.434



1.9



Allyl phenyl ether



5.502



1.054



0.023



2.9



Diphenyl ether



7.321



1.733



0.239



4.2



Fluoranthene



12.940



3.831



0.583



5.1



4,4’-DDT



17.601



5.571



0.746



6.5



The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:


log Pow = 3.739 log k + 3.264, r = 0.9879


Retention times of the reference items (2nd measurement)






























































reference item



tR



k



log k



log Pow



Acetanilide



3.347



0.250



-0.603



1.0



4-Methyl benzyl alcohol



3.615



0.350



-0.456



1.6



Cinnamyl alcohol



3.666



0.369



-0.433



1.9



Allyl phenyl ether



5.507



1.056



0.024



2.9



Diphenyl ether



7.327



1.735



0.239



4.2



Fluoranthene



12.942



3.832



0.583



5.1



4,4’-DDT



17.635



5.584



0.747



6.5



 


The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:


log Pow = 3.742 log k + 3.260, r = 0.9879


With the determined regression coefficients a and b, the log Pow of the test item can be calculated for both measurements.


Retention times of the test item








































test item



tR



k



log k



log Pow



Pow



1st measurement



24.905



8.298



0.919



6.70



5012435



2nd measurement



25.605



8.559



0.932



6.75



5614569



mean value



6.72



5313502



standard deviation



0.02



301067



 


According to Regulation (EC) No. 440/2008 method A.8., Regulation (EC) 2016/266 method A.24. and OECD Test Guideline 117 an extrapolation of the partition coefficient to a value outside the calibration range is not recommended. Thus, the partition coefficient of the test item at 20 °C can be estimated to be higher than the value of the reference item 4,4’-DDT: log Pow > 6.5


 


 

Conclusions:
The log Pow was found to be > 6.5 at 20 °C.
Executive summary:

A study was conducted according to OECD Guideline 117 using the HPLC method. The retention time of the test item is outside of the calibration range. The extrapolation of the partition coefficient to a value outside the calibration range is not recommended. Thus, the partition coefficient of the test item at 20 °C can be estimated to be higher than the value of the reference item 4,4’-DDT: log Pow > 6.5.

Description of key information

The log Pow was found to be > 6.5 at 20 °C (reference 4.7-1).

Key value for chemical safety assessment

Additional information

A study was conducted according to OECD Guideline 117 using the HPLC method. The retention time of the test item is outside of the calibration range. The extrapolation of the partition coefficient to a value outside the calibration range is not recommended. Thus, the partition coefficient of the test item at 20 °C can be estimated to be higher than the value of the reference item 4,4’-DDT: log Pow > 6.5.