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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
20 February 2017 to 02 March 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

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

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
(2R)-6-fluoro-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
EC Number:
603-315-7
Cas Number:
129050-26-6
Molecular formula:
C11H11FO2
IUPAC Name:
(2R)-6-fluoro-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
Test material form:
other: wax
Details on test material:
Physical state: wax form
Appearance: clear, viscous, wax
Specific details on test material used for the study:
- Batch n°: I16HB3199
- Analytical purity: 98.9%
- Expiration date: 2017-09-13 (retest date)
- Storage condition: at room temperature

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
2.5
pH:
7
Remarks on result:
other: major component (86% area)
Remarks:
Column temperature: 35°C +/-1°C
Details on results:
Calculation method
The Pow of the test item was calculated to be 4.5 E2 (log Pow 2.7) using the Rekker calculation method.
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

Main study
In the chromatogram of the test solution, one major peak and several small test item peaks were observed. The equation of the regression line was: log k’ = 0.334 x log Pow – 0.806 (r = 0.995, n = 16). Detailed results are given in the table in the field 'Any other information on results incl. tables'.

Any other information on results incl. tables

Pow of the reference substances and test item

 Substance    tr,1 (min)    tr,2 (min)   mean tr (n=2)    log Pow    Pow  Area (%)
 Formamide (t0)  0.636  0.631  0.634      
 Benzylalcohol  0.830  0.823    1.1    
 Nitrobenzene  1.027  1.017    1.9    
 Toluene  1.643  1.627    2.7    
 1,4-Dichlorobenzene  2.137  2.117    3.4    
 Biphenyl  2.883  2.857    4.0    
 Dibenzyl  4.827  4.784    4.8    
 Triphenylamine  8.916  8.847    5.7    
 4,4’-DDT 12.947  12.857    6.5    
 Test item - peak 1 (major component)  1.287  1.288  1.288  2.5 2.8E2 86 
 Test item - peak 2 (minor component)  1.376  1.377  1.377  2.6 4.2E2   1.3
 Test item - peak 3 (minor component)  1.446  1.447  1.447  2.7 5.4E2  1.2
 Test item - peak 4 (minor component)  1.829  1.829  1.829  3.2 1.7E3  10
 Test item - peak 5 (minor component)  3.585  3.583  3.584  4.4 2.6E4  1.2

Applicant's summary and conclusion

Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-17337359-AAA (T001590).

The Pow value of the major component of the test item at neutral pH was 2.8E2 (area: 86%). This corresponds to a log Pow value of 2.5