Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 603-316-2 | CAS number: 129050-27-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 08 February 2016 - 11 July 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- 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
- Reference substance name:
- (1S)-2-(benzylamino)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
- EC Number:
- 603-316-2
- Cas Number:
- 129050-27-7
- Molecular formula:
- C18H20FNO2
- IUPAC Name:
- (1S)-2-(benzylamino)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol
- Test material form:
- solid: particulate/powder
- Details on test material:
- - Name of test material (as cited in study reports): JNJ-17298957-AAA (T001592)
- Physical state: solid (powder)
- Appearance: White powder
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: I15HB2929
- Analytical purity: 100% (Based on base titration assay)
- Expiration date: 14 Aug 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:
- 3.5
- pH:
- 7
- Remarks on result:
- other: T not determined
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.3
- pH:
- 11
- Remarks on result:
- other: T not determined
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 7.2E+3 (log Pow 3.9) using the Rekker calculation method.
The pKa of the test item owing to its basic group, RRNH2+ was 8.6.
Preliminary test
The amount of test item dissolved in n-octanol was 19.8 g/L.
Main study
-At pH 7:
The retention time of the test item was found to be 2.606 mins and 2.648 minutes.
The equation of the regression line was log k’ = 0.393 × log Pow – 0.802 (r = 0.998, n = 12)
-At pH 11:
The retention times of the test item were 1.750 and 1.754 minutes.
The equation of the regression line was log k’ = 0.386 × log Pow – 0.911 (r = 0.98, n = 12)
In the chromatograms of the test item, at pH 7 and 11, only one test item peak was observed.
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 test and reference items - pH 7
Substance |
tr,1 [min] |
tr,2 [min] |
mean tr (n=2) |
Log Pow |
Pow |
Formamide (t0) |
0.561 |
0.563 |
0.562 |
|
|
Nitrobenzene |
1.032 |
1.031 |
|
1.9 |
|
Bromobenzene |
1.978 |
1.973 |
|
3.0 |
|
1,4-Dichlorobenzene |
2.628 |
2.617 |
|
3.4 |
|
Biphenyl |
3.864 |
3.834 |
|
4.0 |
|
1,2,4-Trichlorobenzene |
4.447 |
4.408 |
|
4.2 |
|
Dibenzyl |
7.319 |
7.227 |
|
4.8 |
|
Test item |
2.606 |
2.648 |
2.627 |
3.5 |
3.0 × 103 |
- Pow of the test and reference items - pH 11
Substance |
tr,1 [min] |
tr,2 [min] |
mean tr (n=2) |
Log Pow |
Pow |
Formamide (t0) |
0.542 |
0.544 |
0.543 |
|
|
Nitrobenzene |
0.847 |
0.850 |
|
1.9 |
|
Toluene |
1.454 |
1.455 |
|
2.7 |
|
Bromobenzene |
1.545 |
1.550 |
|
3.0 |
|
1,4-Dichlorobenzene |
1.969 |
1.977 |
|
3.4 |
|
Biphenyl |
2.681 |
2.696 |
|
4.0 |
|
1,2,4-Trichlorobenzene |
3.214 |
3.235 |
|
4.2 |
|
Test item |
1.750 |
1.754 |
1.752 |
3.3 |
1.8 × 103 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 7 and pH 11 was applied for the determination of the partition coefficient (Pow) of JNJ-17298957-AAA (T001592).
The Pow and log Pow value of the test item at pH 7 were 3.0 × 10³ and 3.5. The Pow and log Pow value of the test item at pH 11 was 1.8 × 10³ and 3.3.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
