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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:
Experimental starting date: 16 February, 2015; Experimental completion date: 23 April, 2019; Study completion date: 02 October, 2020
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)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Specific details on test material used for the study:
Identification: FAT 36038/J
Lot. 1404301
Appearance: Blue powder
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
5.02
Remarks on result:
other: pH not specified

Reference substances: (1 mg/100 ml eluent)


 









































CAS-number



Reference substance



Log POW



71-43-2



Benzene (VWR)



2.1



108-88-3



Toluene (VWR)



2.7



93-99-2



Isopropylbenzene (VWR)



3.7



104-51-8



n-Butylbenzene (VWR)



4.6



206-44-0



Fluoranthene (VWR)



5.1



62-56-6



Thiourea (VWR)



Determination of the dead



 


Determination of partition coefficient























































































Substance



tr(min)



k =(tr-t0)/t0



log k



Log POW



Thiourea (t0)



2.08



 



 



 



Benzene



5.17



1.49



0.17189514



2.1



Toluene



7.17



2.45



0.38865445



2.7



Isopropylbenzene



13.31



5.40



0.73231642



3.7



n-Butylbenzene



22.88



10.00



1.00000000



4.6



Fluoranthene



28.67



12.78



1.10665500



5.1



 



 



 



 



 



 



Log POW(calculated)



FAT 36038/J (1)



27.95



12.44



1.09473309



5.02



FAT 36038/J (2)



27.97



12.45



1.09506872



5.02



FAT 36038/J (3)



27.87



12.40



1.09338801



5.02



 


Calculation of log POW (test item):


0= -0.0275x2+0.5132x-0.7893-logk (test item)


log POW= (-b+(√(b2-4ac)))/(2a)


log POW= ((-0.5132)+( √(0.51322-4*(-0,0275)*(-0.7893-1.09473309))))/(2*-0.0275)


= 5.02

Conclusions:
The partition coefficient (log Pow) of FAT 36038/J was determined to be 5.02.
Executive summary:

The partition coefficient of FAT 36038/J was determined by the HPLC method as described in OECD Guideline 117. Based on the findings of the study, the log Pow was determined to be 5.02.

Description of key information

The partition coefficient (n-octanol / water) of FAT 36038/J was determed using A.8. partition coefficient n-octanol / water and OECD 107 and OECD 117, partition coefficient n-octanol/water. Based on the findings of the study, the partition coefficient (n-octanol/water) of FAT 36038/J at 20 °C, from the individual solubility in water and n-octanol, was determined to be (log Pow) approx. 5.0. Because the partition coefficient value calculated from the individual solubility of the test item in water and n-octanol of the log Pow is above 4, the OECD method 117 (HPLC method) is used to determine the precise partition coefficient. Based on the findings of HPLC investigations, the log Pow was determined to be 5.02.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.02
at the temperature of:
20 °C

Additional information