Registration Dossier
Registration Dossier
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EC number: 201-140-7 | CAS number: 78-76-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 07 July 2016 - 05 January 2017
- 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 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-bromobutane
- EC Number:
- 201-140-7
- EC Name:
- 2-bromobutane
- Cas Number:
- 78-76-2
- Molecular formula:
- C4H9Br
- IUPAC Name:
- 2-bromobutane
- Test material form:
- liquid
- Details on test material:
- - Name of test material (as cited in the report): JNJ-47961173-AAA
- Physical state: Liquid
- Colour: Colourless
Constituent 1
- Specific details on test material used for the study:
- - Batch n°: M15IB3251
- Analytical purity: 100% (based on gas chromotographic purity)
- Expiration date: 7 April 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
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 1 100
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 3.4E+2 (log Pow 2.5) using the Rekker calculation method.
No pKa values for acidic and basic groups in the molecular structure of the test item were calculated in the logarithm range of 1-14.
Main study
In the chromatogram of the test solution, one test item peak was observed. Detailed retention times are listed in the section "Any other information on results incl. tables". A calibration curve of the log k' of reference substances as function of log Pow was constructed with the equation: log k’ = 0.371 x log Pow – 0.945 (r = 0.993, n = 12)
Any other information on results incl. tables
Substance |
tr,1 (min) |
tr,2 (min) |
mean tr (n=2) | log Pow | Pow | |
| Formamide (t0) | 0.632 | 0.627 | 0.630 | |||
| Benzylalcohol | 0.800 | 0.794 | 1.1 | |||
| Nitrobenzene | 0.979 | 0.973 | 1.9 | |||
| Toluene | 1.542 | 1.532 | 2.7 | |||
| 1,4-Dichlorobenzene | 1.982 | 1.971 | 3.4 | |||
| Biphenyl | 2.650 | 2.636 | 4.0 | |||
| 1,2,4-Trichlorobenzene | 3.053 | 3.037 | 4.2 | |||
| Test item | 1.585 | 1.585 | 1.585 | 3.0 | 1.1 x 10³ |
Applicant's summary and conclusion
- Conclusions:
- The Pow and log Pow values of 2-bromobutane at neutral pH were found to be 1.1E+3 and 3.0 respectively.
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.
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