Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
22 September 2017 - 03 October 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to
Guideline:
other: EU method A.24: Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.
Version / remarks:
2016
Deviations:
no
Qualifier:
according to
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

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Details on test material:
- Physical appearance: white powder with lumps
- Test item storage: at room temperature protected from light

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
5.1
Temp.:
20 °C
Remarks on result:
other: main constituent; tr= 6.03 min., peak area = 96%; unbuffered mobile phase
Details on results:
- Retention times of reference substances used for calibration: see table below
- Details of fitted regression line: log k' = 0.479 x log Pow – 1.466 (r = 0.96, n=14)
- Graph of regression line and chromatograms: see attachment
- The chromatogram of test substance showed one major peak (96% area) and several small peaks. The log Pow for the major peak was reported as the log Pow for ROC-118. See attachment.
- Average retention data for 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

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

Powof the Test Item

Substance

Retention time (min)

log Pow

Pow

Peak area
(%)

tr,1

tr,2

mean

Formamide (t0)

0.596

0.596

0.596

 

 

 

Benzylalcohol

0.632

0.631

 

1.1

 

 

Nitrobenzene

0.771

0.769

 

1.9

 

 

Toluene

1.494

1.493

 

2.7

 

 

Biphenyl

2.581

2.578

 

4.0

 

 

1,2,4-Trichlorobenzene

2.975

2.975

 

4.2

 

 

Dibenzyl

4.270

4.277

 

4.8

 

 

Triphenylamine

7.817

7.817

 

5.7

 

 

Impurity 1

1.441

1.446

1.444

3.4

2.4*103

0.30

Impurity 2

1.960

1.965

1.963

3.8

6.6*103

0.31

Impurity 3

2.083

2.082

2.083

3.9

7.8*103

0.47

Impurity 4

2.719

2.720

2.720

4.2

1.6*104

3.2

Major component

6.037

6.026

6.032

5.1

1.2*105

96

Remark: the log Pow values of the reference substances are according to OECD TG 117.

Applicant's summary and conclusion

Conclusions:
The log Pow of the substance was determined to be 5.1 (HPLC method).
Executive summary:

The log Pow of the substance was determined using the HPLC method in a GLP study according to EC A.8, OECD 117 and OPPTS 830.7570. Formamide was used as unretained substance. Duplicate injections of unretained substance, reference substances and test item were made in an UPLC system. The mobile phase was 75/25 (v/v) methanol/water and the wavelength of detection was 210 nm for the unretained substances as well as the reference substances, and 257 nm for the test item and blank solution. The chromatogram of the test item showed 1 major and several small peaks. The log Pow values for the peaks with area of 96% and 3.2% were determined to be 5.1 and 4.2, resp. The log Pow of the substance is thus 5.1.