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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
30 June 2017- 12 October 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

Constituent 1
Chemical structure
Reference substance name:
1-[(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol
EC Number:
641-894-8
Cas Number:
6740-87-0
Molecular formula:
C13H16ClNO
IUPAC Name:
1-[(2-chlorophenyl)(methylimino)methyl]cyclopentan-1-ol
Test material form:
solid
Specific details on test material used for the study:
- Batch n°: I17BB0589
- Analytical purity: 99.8%
- Expiration date: 12 February 2018 (retest date)
- Storage condition: In refrigerator (2-8°C) under argon

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
3.2
pH:
7
Remarks on result:
other: Column temperature was 35°C+/-1°C
Details on results:
Calculation method
The Pow of the test item was calculated to be 1.15E3 (log Pow 3.06) using the Rekker calculation method.
The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated:
Acidic group (RRRCOH): pKa of 15.34
Basic group (RC6H5C=NH2+): pKa of 5.1

Main study
In the chromatogram of the test solution, one test item peak was observed.
The equation of the regression line was: log k’ = 0.336 x log Pow – 0.821 (r = 0.994, n = 16).

Any other information on results incl. tables

Pow of the test item:

 Substance   tr,1 (min)   tr,2 (min)   mean tr (n=2)   log Pow   Pow
 Formamide (t0)  0.594 0.597  0.596     
 Benzyl alcohol  0.767 0.770    1.1   
 Nitrobenzene  0.949 0.953    1.9   
 Toluene 1.525  1.536    2.7   
 1,4-Dichlorobenzene  1.978 1.990    3.4   
 Biphenyl  2.671 2.687    4.0   
 Dibenzyl  4.474 4.497    4.8   
 Triphenylamine  8.278 8.304    5.7   
 4,4’-DDT  11.947 11.985    6.5   
 Test item  1.697 1.705  1.701  3.2  1.7 E3 

Applicant's summary and conclusion

Conclusions:
The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-54433041-AAA (T003641). At pH 7, the test item is predicted to be in its non-ionised form.
The Pow value of the test item at 20°C was 1.7 x 10^(3). This corresponds to a log Pow value of 3.2.