Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
17 september 2018 - 08 November 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
other: EC Guideline 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:
[(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
EC Number:
610-565-0
Cas Number:
50717-99-2
Molecular formula:
C24H32O3
IUPAC Name:
[(8R,9S,10R,13S,14S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Test material form:
solid: particulate/powder
Details on test material:
Physical appearance: off-white powder
Storage conditions: at room temperature

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
> 7.2
Temp.:
20 °C
Remarks on result:
other: Mean RT= 23.828 min. For the constituent with peak area of 93%.
Key result
Type:
log Pow
Partition coefficient:
6.8
Temp.:
20 °C
Remarks on result:
other: Mean RT= 17.489 min. For the impurity with peak area of 1.9%.
Key result
Type:
log Pow
Partition coefficient:
3.8
Temp.:
20 °C
Remarks on result:
other: Mean RT= 2.488 min. For the impurity with peak area of 5.4%.
Details on results:
- Retention times of reference items used for calibration: see table below;
- Details of fitted regression line: log k' = 0.327 x log Pow – 0.819 (r = 0.996, n=18);
- Chromatogram and graph of regression line attached;
- The chromatogram of the test item showed one major peak and two smaller peaks.
- The log Pow for the major peak was reported as the log Pow of the substance.
- Average retention data for the test item: see table below;
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.

Any other information on results incl. tables

Table: Results Partition coefficient n-octanol-water (HPLC method)

Substance

Retention time (min)

log Pow

Pow

Peak area
(%)

tr,1

tr,2

mean

Formamide (t0)

0.664

0.669

0.667

 

 

 

Benzylalcohol

0.852

0.857

 

1.1

 

 

Nitrobenzene

1.040

1.047

 

1.9

 

 

Toluene

1.623

1.640

 

2.7

 

 

1,4-Dichlorobenzene

2.102

2.127

 

3.4

 

 

Biphenyl

2.820

2.862

 

4.0

 

 

Dibenzyl

4.692

4.787

 

4.8

 

 

Triphenylamine

8.673

8.875

 

5.7

 

 

4,4’-DDT

12.789

13.183

 

6.5

 

 

Benzo[ghi]perylene

19.915

20.441

 

7.2

 

 

Test item – peak 1

2.469

2.506

2.488

3.8

6.9x103

5.4

Test item – peak 2

17.363

17.615

17.489

6.8

6.3x106

1.9

Test item – peak 3

23.818

23.837

23.828

> 7.2

>1.6x107

93

Applicant's summary and conclusion

Conclusions:
The log Pow at neutral pH and ca. 20°C for the main constituent with peak area of 93% was determined to be > 7.2 (Pow = > 1.6 x 10^7).
The log Pow at neutral pH and ca. 20°C for the impurities with peak area of 5.4% and 1.9% was determined to be 3.8 and 6.8, resp. (Pow = 6.9 x 10^3 and 6.3 x 10^6, resp.).
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.

Formamide was used as unretained substance. For the construction of the regression line, 9 references substances with known log Pow values (at ca. 20°C) ranging from 1.1 to 7.2 were used.

Duplicate injections of unretained substance, reference substances and test item were made into an UPLC-UV system. The mobile phase was 75/25 (v/v) methanol/water and the wavelength of detection was 210 nm (reference substances) and 236 (test item).

Each chromatogram of the test item showed three substance related peaks. Substituting the mean retention times in the regression line yielded a log Pow value of > 7.2 for the main constituent and log Pow values of 3.8 and 6.8, resp, for the impurities.