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EC number: 700-361-0 | CAS number: 361442-00-4
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 31 December 2004 to 23 May 2005
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study was conducted in 2005 according to EU and OECD Method and in accordance with GLP. The study material is well characterized.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 005
- Report date:
- 2005
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
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-hydroxyadamantan-1-yl)acetic acid
- EC Number:
- 700-361-0
- Cas Number:
- 361442-00-4
- Molecular formula:
- C17H27NO5
- IUPAC Name:
- (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-hydroxyadamantan-1-yl)acetic acid
- Reference substance name:
- 1-Hydroxyadamantanyl-3-(S)-Boc-glycine
- IUPAC Name:
- 1-Hydroxyadamantanyl-3-(S)-Boc-glycine
- Details on test material:
- Off-white powder; stored at room temperature; received at testing laboratory on 06-10-2004.
Constituent 1
Constituent 2
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.55
- Details on results:
- The compound BMS 528233-01 eluted as a single peak with an earlier retention time than all of the calibration substances, but after the unretained solute formamide. Therefore the results of the estimation were calculated by extrapolation rather than interpolation. It was possible to establish the calibration line with five different calibration compounds.
There were only minimal differences between the replicates of retention times for each of the calibration and test substances, and between the two injection sequences. The resultant calculated values differed only to a small extent, therefore the results may be considered as acceptable for regulatory purposes.
The partition coefficient of BMS 528233-01 was successfully evaluated using the HPLC simulation technique, with a mobile phase of acetonitrile/0.05% trifluoroacetic acid, 50:50, v/v. The test substance eluted as a single component with a retention time corresponding to a log Pow value of + 0.55, which was within a 95% confidence range of -0.03 to + 0.97.
Any other information on results incl. tables
CALIBRATION DATA |
||||||||
Calibration substance |
First estimation |
Second estimation |
||||||
|
time (min) |
factor (log K) |
time (min) |
factor (log K) |
||||
Formamide |
2.170 |
NA |
2.170 |
NA |
||||
Acetophenone |
5.790
|
0.222 |
5.770 |
0.220 |
||||
Methyl benzoate |
7.960 |
0.426 |
7.960 |
0.426 |
||||
Ethyl benzoate |
11.530
|
0.635 |
11.510 |
0.634 |
||||
Bromobenzene |
15.375
|
0.784 |
15.365 |
0.784 |
||||
Phenanthrene |
40.670
|
1.249 |
40.630 |
1.249 |
||||
STATISTICAL DATA |
||||||||
Slope: |
0.3592 |
0.3596 |
||||||
Intercept: |
-0.3352 |
-0.3372 |
||||||
Correlation (R2):
|
0.9886 |
0.9883 |
||||||
ANALYTICAL DATA |
||||||||
Compound
|
Retention time (min) |
log K mean |
log Pow Mean 95% min 95% max |
|||||
First estimation |
||||||||
Test substance injection 1 |
3.750
|
-0.136 |
0.55 -0.03
|
0.96
|
||||
Test substance injection 2 |
3.760 |
|||||||
Back-calculated calibration compound (Pow = 1.70) |
||||||||
Acetophenone |
5.790 |
0.222 |
1.55 1.18 |
1.82 |
||||
Second estimation |
||||||||
Test substance injection 1 |
3.750 |
-0.138 |
0.55 -0.04
|
0.97
|
||||
Test substance injection 2 |
3.750 |
|||||||
Back-calculated calibration compound (Pow = 1.70) |
||||||||
Acetophenone |
5.770 |
0.220 |
1.55 1.17
|
1.82 |
Analytical Procedure (CLE (E) 1340-428-01V)
The concentrations of BMS 528233-01 in double distilled water were determined by HPLC with UV detection at 205 nm (HPLC-UV), using gradient elution.
Reagents and Solutions
HPLC Mobile Phase A - 0.05% Trifluroacetic acid in Acetonitrile Acetonitrile (1000 mL) was fortified with trifluoroacetic acid (0.5 mL)
HPLC Mobile Phase B - 0.05% Trifluoroacetic acid in Water Ultrapure water (1000 mL) was fortified with trifluoroacetic acid (0.5 mL)
Generation of Calibration Line
BMS 528233-01 (10 mg) was accurately weighed, dissolved in the mobile phase starting mixture and made to a final volume of 100 mL, to achieve a concentration of nominally 100 mg/mL. Appropriate volumes of this stock solution were diluted with the mobile
phase starting mixture to produce a set of calibrants in the range 1.0 to 100 mg/mL.
Generation of Quality Control Samples
QC sample solutions in mobile phase starting mixture were prepared from an independent test substance stock solution to that used for the calibrants. The chosen final concentration(s) fell within the calibration range used with any particular batch.
Sample Analysis
Aqueous samples were diluted with mobile phase starting mixture, where necessary, to bring the concentrations within the calibration range, prior to injection into the HPLC system.
Applicant's summary and conclusion
- Conclusions:
- The octanol:water partition coefficient of BMS 528233-01 was evaluated using the HPLC simulation technique, with a mobile phase of acetonitrile/0.05% trifluoroacetic acid, 50/50, v/v. The test substance eluted as a single component with a retention time corresponding to a log Pow value of +0.55, which was within a 95% confidence range of -0.03 to + 0.97.
- Executive summary:
The partition of a chemical between water and octan-1-ol is a model for the partition between aqueous and fat based matrices in man and the environment, and is evaluated for regulatory purposes.
The octanol:water partition coefficient of BMS 528233-01 was evaluated using the HPLC simulation technique, with a mobile phase of acetonitrile/0.05% trifluoroacetic acid, 50/50, v/v. The test substance eluted as a single component with a retention time corresponding to a log Pow value of +0.55, which was within a 95% confidence range of -0.03 to + 0.97.
As Substances having a log10Powof greater than 3 are regarded as having the potential to bioaccumualate in the environment, this study has shown that this substance would not be expected to pose a bioaccumulation risk.
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