Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
25 Feb - 07 Mar 2014
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2014
Report Date:
2014

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
May 31, 2008
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
August 1996
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
2.4
Temp.:
20 °C
pH:
7

Any other information on results incl. tables

Calculation method

The POW of the test substance was calculated to be 45 (log POW = 1.65) using the Rekker calculation method.

No pKa values for acidic and basic groups in the molecular structure of the test substance in the logarithm range of 1 - 14 were calculated.

 

HPLC Method

In the chromatogram of the test solution one major peak of the test substance and several small impurities were observed.

The results of the HPLC method are given in the following table:

Substance

tr,1

[min]

tr,2

[min]

mean tr(n=2)

log POW

POW

Area %

Formamide (t0)

0.605

0.607

0.606

 

 

 

Ethylmethylketone

0.713

0.712

 

0.3

 

 

Benzylalcohol

0.790

0.784

 

1.1

 

 

Nitrobenzene

0.976

0.970

 

1.9

 

 

Toluene

1.580

1.572

 

2.7

 

 

Bromobenzene

1.641

1.633

 

3.0

 

 

1,4-Dichlorobenzene

2.045

2.040

 

3.4

 

 

Dibenzyl

4.657

4.607

 

4.8

 

 

Test substance

1.230

1.226

1.228

2.4

2.7E2

99.6

Impurity 1

1.388

1.387

1.388

2.7

5.1E2

0.11

Impurity 2

3.643

3.636

3.640

4.3

2.1E4

0.26

 

The equation of the regression line was: log k’ = 0.363 × log POW - 0.873 (r = 0.995, n = 14).

 

 

Conclusion

The POW and log POW value of the test substance and impurities at pH 7 were:

 

POW

log POW

Area %

Test substance

2.7E2

2.4

99.6

Impurity 1

5.1E2

2.7

0.11

Impurity 2

2.1E4

4.3

0.26

Applicant's summary and conclusion

Conclusions:
The octanol-water partition coefficient of the substance was measured to be log Pow = 4.3 at pH 7.