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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:
15 October 2020 to 20 October 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
other:
Key result
Type:
log Pow
Partition coefficient:
-1.47
Temp.:
24.5 °C
pH:
>= 7.8 - <= 7.85

Table 1. Determination of precision (% RSD) and accuracy (% recovery) of presaturated milli-Q water (date of analysis -16/10/2020)




































































































































































 


Sample Code



Conc. of Sample (ppb)



Sample Volume Taken (mL)



Final Sample Volume


(mL)



 


Dilution Factor



Conc. Obtained (ppb)



Conc. Obtained (mg/L)



Nominal Conc. (mg/L)



 


Recovery (%)



Mean Recovery (%)



 


SD (±)



 


RSD (%)



Control 1



BLLOQ



1.5



50.0



1.0



-



-



-



-



-



-



-



ACC 1 R1 W



39.75



1.5



50.0



1.0



1325.00



1.33



1.34



98.88



 


 


97.87



 


 


1.40



 


 


1.43



ACC 1 R2 W



38.98



1.5



50.0



1.0



1299.33



1.30



1.34



96.96



ACC 1 R3 W



40.08



1.5



50.0



1.0



1336.00



1.34



1.34



99.70



ACC 1 R4 W



38.71



1.5



50.0



1.0



1290.33



1.29



1.34



96.29



ACC 1 R5 W



39.20



1.5



50.0



1.0



1306.67



1.31



1.34



97.51



Control 2



BLLOQ



3.0



50.0



1.0



-



-



-



-



-



-



-



ACC 2 R1 W



75.56



3.0



50.0



10.0



12593.33



12.59



13.38



94.12



 


 


94.16



 


 


0.92



 


 


0.98



ACC 2 R2 W



77.00



3.0



50.0



10.0



12833.33



12.83



13.42



95.63



ACC 2 R3 W



75.58



3.0



50.0



10.0



12596.67



12.60



13.36



94.29



ACC 2 R4 W



75.17



3.0



50.0



10.0



12528.33



12.53



13.42



93.36



ACC 2 R5 W



75.25



3.0



50.0



10.0



12541.67



12.54



13.43



93.39



 


Table 2. Determination of precision (% RSD) and accuracy (% recovery) of presaturated n-octanol (date of analysis -17/10/2020)




































































































































































 


Sample Code



Conc. of Sample (ppb)



Sample Volume Taken


(mL)



Final Sample Volume


(mL)



 


Dilution Factor



Conc. Obtained (ppb)



Conc. Obtained (mg/L)



Nominal Conc. (mg/L)



 


Recovery (%)



Mean Recovery (%)



 


SD (±)



 


RSD (%)



Control 1



BLLOQ



1.5



50.0



1.0



-



-



-



-



-



-



-



ACC 1 R1 W



39.59



1.5



50.0



1.0



1319.67



1.32



1.34



98.48



 


 


98.72



 


 


0.79



 


 


0.80



ACC 1 R2 W



39.27



1.5



50.0



1.0



1309.00



1.31



1.34



97.69



ACC 1 R3 W



40.15



1.5



50.0



1.0



1338.33



1.34



1.34



99.88



ACC 1 R4 W



39.69



1.5



50.0



1.0



1323.00



1.32



1.34



98.73



ACC 1 R5 W



39.73



1.5



50.0



1.0



1324.33



1.32



1.34



98.83



Control 2



BLLOQ



3.0



50.0



1.0



-



-



-



-



-



-



-



ACC 2 R1 W



78.29



3.0



50.0



10.0



13048.33



13.05



13.36



97.67



 


 


98.40



 


 


0.92



 


 


0.93



ACC 2 R2 W



79.68



3.0



50.0



10.0



13280.00



13.28



13.39



99.18



ACC 2 R3 W



79.70



3.0



50.0



10.0



13283.33



13.28



13.40



99.13



ACC 2 R4 W



78.07



3.0



50.0



10.0



13011.67



13.01



13.39



97.17



ACC 2 R5 W



79.96



3.0



50.0



10.0



13326.67



13.33



13.48



98.86



 


Table 3. Determination of partition coefficient












































































































































 


Sample code



Conc. of Sample (ppb)



Sample Volume Taken


(mL)



Final Sample Volume


(mL)



 


Dilution Factor



Conc. Obtained (ppb)



Conc. Obtained (mg/L)



Mean Conc. Obtained


(mg/L)



 


Pow



 


Log (Pow)



 


Mean Log (Pow)



1:1 Octanol R1



42.72



5



50



1.0



427.20



0.43



0.43



 


0.03



 


-1.46



 


 


 


 


 


 


-1.47



1:1 Octanol R2



42.77



5



50



1.0



427.70



0.43



1:1 Water R1



62.45



5



50



20.0



12490.00



12.49



12.54



1:1 Water R2



62.98



5



50



20.0



12596.00



12.60



1:2 Octanol R1



32.61



5



50



1.0



326.10



0.33



0.33



 


0.04



 


-1.41



1:2 Octanol R2



33.10



5



50



1.0



331.00



0.33



1:2 Water R1



41.99



5



50



20.0



8398.00



8.40



8.47



1:2 Water R2



42.66



5



50



20.0



8532.00



8.53



2:1 Octanol R1



42.20



5



50



1.0



422.00



0.42



0.42



 


0.03



 


-1.55



2:1 Octanol R2



42.35



5



50



1.0



423.50



0.42



2:1 Water R1



74.22



5



50



20.0



14844.00



14.84



14.82



2:1 Water R2



73.95



5



50



20.0



14790.00



14.79



 


 


 


 

Conclusions:
The experimentally obtained value of log Kow of the test substance at 24.5ºC is -1.47.
Executive summary:

The partition coefficient n-octanol/water (log Kow) of the test item was determined according to EU method A.8 and OECD Guideline107, using the Shake Flask Method. The content of the substance in n-octanol and water was assessed by the quantification of aluminium content in the test item. Aluminium content in obtained samples was determined by inductively coupled plasma mass spectrometry (ICP-MS). The validation of the analytical method was done based on SANCO/3029/99, rev 4.0 and all parameters assessed were within the acceptability criteria. The Partition coefficient of the test substance was determined to have a mean log Pow of -1.47 at 24.5 ºC and at pH 7.80 to 7.85.

Description of key information

Key study. Test method according to OECD 107 / EU Method A.8 (shake flask method), GLP study. The experimentally obtained value of log Kow of the test substance at 24.5ºC and pH 7.80 to 7.85 is -1.47.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.47
at the temperature of:
24.5 °C

Additional information