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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:
2010-08-06 to 2011-07-06
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:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
, 2008
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously.
Principles of method if other than guideline:
Due to technical reasons, standards were injected separately instead of simultaneously.The deviations from the guideline have no influence on the reliability of the study.
GLP compliance:
yes (incl. QA statement)
Remarks:
, signed 2010-10-20
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.:
22 °C
pH:
7
Type:
Pow
Partition coefficient:
208 930
Temp.:
22 °C
pH:
7
Details on results:
OFFSET between DAD- and RI-DETECTOR
Samples of the test item were analysed via HPLC on a C18 column with Refractive Index-detection. The reference items were analysed via HPLC on a C18 column with Diode Array Detection. The detection of the test item with Refractive Index was necessary since no response of the test item by using UV-detection or Mass-Spectrometric-Detection could be obtained. The offset between both detection systems was determined with a 500 mg/L toluene sample. The first detector after the HPLC systems was the DAD-, the second the RI-detector. The offset between both detection systems toff was determined to 0.151 ± 0.005 (mean).

DEAD TIME
The HPLC dead time (t0) was determined by threefold injection of a solution of 5 mg/L sodium nitrate and was determined to 0.754 min (mean).

VALIDITY CRITERIA
The value of log Pow derived from repeated measurements made under identical conditions and using the same set of reference items fell within a range of ± 0.1 log units. The correlation coefficient R for the calibration curves was > 0.9, R2 was 0.98.

Dead Time (t0)


























Serial no.



t0[min]



1



0.753



2



0.757



3



0.751



Mean



0.754



 


Offset between DAD- and RI-Detector


 






































Serial No.



tDAD(toluene)
[min]



tRI(toluene)
[min]



tOff
[min]



1



2.793



2.946



0.151 ± 0.005


(RSD of 3.3 %)



2



2.802



2.947



3



2.804



2.952



4



2.797



2.954



Mean



2.799



2.950



tDAD: retention time of DAD detector


tRI: retention time of RI detector


tOff: offset between both detection systems


RSD: relative standard deviation


 


Calibration Data of the Reference Items



















































































Reference item



tR
[min]



k


 



logk


 



log POW


 



2-Butanone



1.048



0.386



-0.413



0.30



1.041



Acetanilide



1.088



0.448



-0.349



1.00



1.094



Acetophenone



1.308



0.732



-0.135



1.70



1.303



Anisole



1.852



1.46



0.164



2.10



1.857



Chlorobenzene



2.604



2.45



0.389



2.80



2.597



Benzophenone



2.258



2.00



0.301



3.20



2.264



4,4’-DDT



20.916



26.8



1.43



6.50



20.919



tR: Retention time
k: Capacity factor reference item
logPOW: Partition Coefficient (n-octanol / water) according to the guidelines


 


 


Retention Times, Capacity Factors and Partition Coefficients of the test item

















































 



tRI
[min]



tR
[min]



k



logk



logPOW



∆log POW



Test Item



9.883



9.732



11.913



1.076



5.32



0.00



9.885



9.734



11.916



1.076



5.32



Mean



 



 



 



 



5.32



 



Confidence interval
(95 %)



 



 



 



 



4.756 to 5.890



 



tRI: Retention timeof RI detection


tR: Retention timecorrected by detector offset (0.151 min)


k: Capacity factor test item


Pow: Partition Coefficient (n-octanol / water) according to the guidelines


 

Conclusions:
According to OECD Guideline 117 (2004) and Council Regulation (EC) No 440/2008 method A.8, the partition coefficient (logPow) of the test substance is 5.3 at 22°C/pH 7. The Pow is 208930 at 22°C/pH 7.

Description of key information

The partition coefficient (logPow) of the test substance is 5.3 at 22°C/pH 7. The Pow is 208930 at 22°C/pH 7.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.3
at the temperature of:
22 °C

Additional information

The n-octanol/water partition coefficient was performed in accordance with the OECD 117 test guideline under GLP. The HPLC method was applied with DAD and RI-detection.