Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
07 July 2016 - 05 January 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)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
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:
liquid
Details on test material:
- Name of test material (as cited in the report): JNJ-47961173-AAA
- Physical state: Liquid
- Colour: Colourless
Specific details on test material used for the study:
- Batch n°: M15IB3251
- Analytical purity: 100% (based on gas chromotographic purity)
- Expiration date: 7 April 2017
- Storage condition: At room temperature

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
3
Temp.:
35 °C
pH:
7
Key result
Type:
Pow
Partition coefficient:
1 100
Temp.:
35 °C
pH:
7
Details on results:
Calculation method
The Pow of the test item was calculated to be 3.4E+2 (log Pow 2.5) using the Rekker calculation method.

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

Main study
In the chromatogram of the test solution, one test item peak was observed. Detailed retention times are listed in the section "Any other information on results incl. tables". A calibration curve of the log k' of reference substances as function of log Pow was constructed with the equation: log k’ = 0.371 x log Pow – 0.945 (r = 0.993, n = 12)


Any other information on results incl. tables

Substance

 tr,1 (min)

 tr,2 (min)

 mean tr (n=2)  log Pow  Pow
Formamide (t0) 0.632 0.627   0.630      
 Benzylalcohol 0.800 0.794    1.1    
 Nitrobenzene 0.979 0.973    1.9    
Toluene 1.542 1.532    2.7    
 1,4-Dichlorobenzene        1.982 1.971    3.4    
 Biphenyl 2.650  2.636    4.0    
 1,2,4-Trichlorobenzene 3.053 3.037    4.2    
 Test item 1.585 1.585  1.585  3.0  1.1 x 10³  

Applicant's summary and conclusion

Conclusions:
The Pow and log Pow values of 2-bromobutane at neutral pH were found to be 1.1E+3 and 3.0 respectively.