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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
22 June 2020 - 6 August 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
other: EU method A.24 (Partition coefficient (n-octanol / water), HPLC method)
Version / remarks:
2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
1996
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(3aS,3bS,9aR,9bS,11aS)‐11a‐ethyl‐10‐methylidene‐1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH‐cyclopenta[a]phenanthrene‐1,7‐dione
Cas Number:
54024-17-8
Molecular formula:
C20 H26 O2
IUPAC Name:
(3aS,3bS,9aR,9bS,11aS)‐11a‐ethyl‐10‐methylidene‐1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH‐cyclopenta[a]phenanthrene‐1,7‐dione
Test material form:
solid: particulate/powder
Details on test material:
Storage Conditions: In refrigerator (2-8°C)

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
3.3
Temp.:
20 °C
pH:
ca. 7
Type:
Pow
Partition coefficient:
1 800
Temp.:
20 °C
pH:
ca. 7
Details on results:
- Retention times of reference items used for calibration: see table below
- Details of fitted regression line: log k' = 0.349 log Pow – 0.891 (r = 0.997, n= 12)
- Chromatogram and graph of regression line: see attachment
- The chromatogram of the test item showed one peak




Any other information on results incl. tables

Table: Results of partition coefficient (HPLC method)









































substance



Retention time (min)



 


Log POW



 


POW



tr,1



tr,2



mean



Formamide (t0)



0.635



0.631



0.633



 



 



Nitrobenzene


Bromobenzene


1,4-dichlorobenzene


Biphenyl


1,2,4-trichlorobenzene


Dibenzyl



0.983


1.597


1.975


2.628


3.026


4.320



0.986


1.600


1.977


2.629


3.028


4.325



 



1.9


3.0


3.4


4.0


4.2


4.8



 



Test item



1.747



1.746



1.747



3.3



1.8x103



 


 

Applicant's summary and conclusion

Conclusions:
The log Pow of the substance at neutral pH and ca. 20°C was determined to be 3.3 (Pow is 1.8E3).


Executive summary:

The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method. The study was performed in accordance with EC A.24, OECD 117 and OPPTS 830.7570 and in compliance with GLP. 


An UPLC-UV system was used with 75/25 (v/v) methanol/water as mobile phase and 210 nm as wavelength of detection.


Formamide was used as unretained substance. For the construction of the regression line, six references substances (log Pow range at 20°C: 1.9-4.8 (OECD TG 117)) were used. 


Each chromatogram of the test item showed one substance peak. Substituting the mean retention time in the regression line yielded a log Pow of 3.3 (Pow 1.8x103) at neutral pH.