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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
07 March - 16 September 2017
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

1
Chemical structure
Reference substance name:
(2S)-6-fluoro-2-(oxiran-2-yl)chromane
EC Number:
930-889-9
Cas Number:
1219915-05-5
Molecular formula:
C11H11FO2
IUPAC Name:
(2S)-6-fluoro-2-(oxiran-2-yl)chromane
Test material form:
liquid
Details on test material:
Physical state: liquid
Appearence: light brown liquid
Specific details on test material used for the study:
- Batch n°: I16FB3013
- Analytical purity: 87.5%
- Expiration date: 07 June 2018
- 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:
>= 2.2 - <= 2.5
pH:
7
Remarks on result:
other: These log Pow values are determined based on the 2 major component peaks: log Pow 2.2 (34 area%) and 2.5 (54 area%). The minor peaks agreed with a log Pow value of 3.0 (3.2 area%), 3.2 (8.5 area%) and 5.2 (1.0 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, two major peaks and several small test item peaks were observed. Only peaks with an area of more than 1% are taken into account.
The results of the HPLC method show the calibration curve of the log k’ of the reference substances as function of log Pow.
The equation of the regression line was: log k’ = 0.335 * log Pow – 0.812 (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
 Formamide (t0)  0.630  0.628  0.629    
 Benzylalcohol  0.819  0.816    1.1  
 Nitrobenzene  1.014  1.010    1.9  
 Toluene  1.623  1.620    2.7  
 1,4-Dichlorobenzene  2.113  2.107    3.4  
 Biphenyl  2.850  2.847    4.0  
 Dibenzyl  4.772  4.770    4.8  
 Triphenylamine  8.829  8.829    5.7  
 4,4’-DDT  12.844  12.838    6.5  
 Test item - peak 1 (major component)  1.155  1.151  1.153  2.2  1.5E2
 Test item - peak 2 (major component)  1.279  1.275  1.277  2.5 2.9E2 
 Test item - peak 3 (minor component)  1.597  1.591  1.594  3.0  9.4E2
 Test item - peak 4 (minor component)  1.815  1.806  1.811  3.2  1.7E3
 Test item - peak 5 (minor component)  5.843  5.829  5.836  5.2  1.4E4

Applicant's summary and conclusion

Conclusions:
The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-42819543-AAA (T001596).
The Pow values of the major components of the test item were 1.5 x 10² (34 area%) and 2.9 x 10² (54 area%). These correspond to a log Pow value of 2.2 and 2.5, respectively.