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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
2017-03-13 to 2017-05-12
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
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
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

Test material

Constituent 1
Chemical structure
Reference substance name:
1'-(phenylmethyl)-[1,4'-bipiperidine]-4'-carbonitrile
EC Number:
282-544-0
EC Name:
1'-(phenylmethyl)-[1,4'-bipiperidine]-4'-carbonitrile
Cas Number:
84254-97-7
Molecular formula:
C18H25N3
IUPAC Name:
1'-benzyl-[1,4'-bipiperidine]-4'-carbonitrile
Test material form:
solid: particulate/powder
Specific details on test material used for the study:
- Batch n°: I15IB3393
- Analytical purity: 99.93%
- Expiration date: 2017-10-25
- 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
pH:
9
Remarks on result:
other: Column temperature was 35°C.
Details on results:
Calculation method
- The Pow of the test item was calculated to be 1.62E+2 (log Pow 2.2) using the Rekker calculation method.
- No pKa values for acidic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
- The following pKa values for basic groups were calculated: RRRNH+: pKa 6.82; RRRNH+: pKa 2.79

Main study
In the chromatogram of the test solution, one test item peak were observed.
The equation of the regression line was: log k’ = 0.474 × log Pow – 0.857 (r = 0.996, n = 12). The results of HPLC method are given in the table "any other information on results incl. tables"

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) 0.588 0.586 0.587    
 Benzylalcohol 0.844 0.843   1.1  
 Nitrobenzene 1.181 1.183   1.9  
 Toluene 2.536 2.544   2.7  
 1,4-Dichlorobenzene 4.128 4.149   3.4  
 Biphenyl 6.670 6.705   4.0  
 1,2,4-Trichlorobenzene 7.890 7.927   4.2  
 Test item 1.322 1.320  1.321 2.0 1.0E+2

Applicant's summary and conclusion

Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of JNJ-1594983-AAA (T000745).
The Pow value of the test item at pH 9 was 1.0 x 10^(2). This corresponds to a log Pow value of 2.0.