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EC number: 210-073-2 | CAS number: 604-68-2
- 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:
- 24 - 25 May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 08 - 18 May 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- yes
- Remarks:
- see principles of method if other than guideline
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- Regulation (EC) No 440/2008
- Deviations:
- yes
- Remarks:
- see principles of method if other than guideline
- Principles of method if other than guideline:
- The temperature in the equilibration phase ranged from 19.2 to 19.7 °C, with a mean of 19.5 °C and was thus out of the range of 20 ± 0.5 °C. This should have had no influence on the study, as the deviation was minor and the overall mean was in the range given by the guideline.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Key result
- Water solubility:
- 1.5 g/L
- Conc. based on:
- test mat. (dissolved fraction)
- Incubation duration:
- 24 h
- Temp.:
- 20 °C
- pH:
- >= 4.3 - <= 4.6
- Details on results:
- The preliminary test indicated a water solubility of nearly 1 g/L, as only a few test item particles remained undissolved after addition of 100 mL water to about 100 mg of test item.
Main test
The results are given in the table in the next section. The individual results of the test vessels, which were deemed constant, were averaged and are given in mass per volume of solution. The test is satisfactory if the concentrations of at least the last 2 vessels do not differ by more than 15%. - Conclusions:
- The water solubility of alpha-D-glucose pentaacetate (CAS no. 604-68-2) was determined according to TG OECD 105.
The water solubility of the test item at 20°C was 1.5 g/L. The pH of the aqueous samples was 4.3-4.6. - Executive summary:
The water solubility of alpha-D-glucose pentaacetate (CAS no. 604-68-2) was determined according to TG OECD 105. Several test vessels containing ultra-pure water mixed with test item in great excess (initial amount of test item about 5 g per liter water), were incubated and stirred for different periods of time at about 30 °C (saturation phase), and then transferred to ca. 20 °C for 24 h (equilibration phase). Undissolved test item was subsequently separated by centrifugation. The concentration of test item in the clear aqueous phase was determined with HPLC.
The concentrations determined (mean of three measurements) were as follows:
1.52 g/L after one day at 30 °C, followed by 24 h at 20 °C, pH 4.6
1.49 g/L after two days at 30 °C, followed by 24 h at 20 °C, pH 4.6
1.50 g/L after three days at 30 °C, followed by 24 h at 20 °C, pH 4.3
No significant variation of the concentrations and pH values was observed in the three respective test vessels after one, two and three days of incubation at 30 °C (followed by 24 h equilibration at ca. 20 °C).
The water solubility of alpha-D-glucose pentaacetate, calculated as the mean of all three test vessels, is 1.50 g/L at a pH of 4.3 to 4.6 and ca. 20 °C.
The validity criterion was fulfilled.
HPLC determinations:
Test vessel | Days at 30°C | Hours at 20°C | pH | Analysed concentration A (g/L) | Analysed concentration B (g/L) | Analysed concentration C (g/L) | Mean (g/L) |
No. 1 | 1 | 24 | 4.6 | 1.53 | 1.50 | 1.52 | 1.52 |
No. 2 | 2 | 24 | 4.6 | 1.52 | 1.46 | 1.50 | 1.49 |
No. 3 | 3 | 24 | 4.3 | 1.51 | 1.49 | 1.49 | 1.50 |
Overall Mean | 1.50 |
The concentrations of the three vessels differed by 2% (validity criterion given by OECD is met).
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)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Regulation (EC) No 440/2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- α-D-glucose pentaacetate
- EC Number:
- 210-073-2
- EC Name:
- α-D-glucose pentaacetate
- Cas Number:
- 604-68-2
- Molecular formula:
- C16H22O11
- IUPAC Name:
- 1,2,3,4,6-penta-O-acetyl-alpha-D-glucopyranose
- Reference substance name:
- β-D-glucose pentaacetate
- EC Number:
- 210-074-8
- EC Name:
- β-D-glucose pentaacetate
- Cas Number:
- 604-69-3
- Molecular formula:
- C16H22O11
- IUPAC Name:
- 1,2,3,4,6-penta-O-acetyl-beta-D-glucopyranose
- Reference substance name:
- Water
- EC Number:
- 231-791-2
- EC Name:
- Water
- Cas Number:
- 7732-18-5
- Molecular formula:
- H2O
- IUPAC Name:
- Oxidane
- Reference substance name:
- Unknown impurities.
- Molecular formula:
- Not available as unknown impurities.
- IUPAC Name:
- Unknown impurities.
- Test material form:
- solid: crystalline
- Remarks:
- Crystalline powder
- Details on test material:
- Batch No: 14126200
Storage: at room temperature, protected from light
Constituent 1
impurity 1
impurity 2
impurity 3
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.87
- Temp.:
- 25 °C
- pH:
- 5.7
- Remarks on result:
- other: mean of two determinations
- Details on results:
- Calculation method:
Using the SMILES code, the log Pow value of alpha-D-glucose pentaacetate was given as 0.63 (exper. database match; Hansch C. et al., (1995); EPI Suite™ v4.11).
HPLC method:
The dead time was determined to be 1.40 min.
The retention time of alpha-D-glucose pentaacetate was 8.93 min in the single injection run (injecting test item and each reference substance separately) and 8.94 min in the mixed injection run (injecting test item and all reference items together).
The log Pow value for alpha-D-glucose pentaacetate was determined to be 1.87 (95% confidence limits: 1.72–2.02) in the single injection run as well as in the mixed injection run.
Consequently, the log Pow value of alpha-D-glucose pentaacetate, calculated as the mean of both determinations, is 1.87 (95% confidence limits: 1.72–2.02).
Any other information on results incl. tables
Regression for the determination of the log POW value of alpha-D-glucose pentaacetate with the single injection run
Plot log POW vs log k:
coefficient of regression (r2) | 0.982 |
intercept | 0.791 |
slope | 1.48 |
log POW | 1.87 |
95% confidence interval for log POW | 1.72 - 2.02 |
Regression for the determination of the log POW value of alpha-D-glucose pentaacetate with the mixed injection run
Plot log POW vs log k:
coefficient of regression (r2) | 0.982 |
intercept | 0.793 |
slope | 1.48 |
log POW | 1.87 |
95% confidence interval for log POW | 1.72 - 2.02 |
Further remark
This log Pow is significantly higher than the one given in EPI Suite v4.11. However, it is in line with the determination of the water solubility of this test item (see cross-ref to water solubility study), which is 1.50 g/l at a pH of 4.3 to 4.6 and ca. 20 °C. For comparison, the reference item nitrobenzene with a log Pow of 1.9 has an experimental water solubility of 2.09 g/l at 25 °C (exper. database match; Banerjee, S. et al. (1980); EPI Suite v4.11).
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the log Pow of alpha-D-glucose pentaacetate (CAS Nr. 604-68-2). The log Pow value of alpha-D-glucose pentaacetate was determined to be 1.87 (95% confidence limits: 1.72–2.02).
- Executive summary:
The log Pow of alpha-D-glucose pentaacetate (CAS Nr. 604-68-2) was determined according to TG OECD 117. This determination is based upon a regression analysis of the log Pow values of reference items against their respective retention times as determined by HPLC analysis.
The following reference items were used: 4-Acetylpyridine, Aniline, Acetophenone, Nitrobenzene, Anisole and Chlorobenzene. The dead time of the HPLC system was determined with Thiourea.
This set of reference items yielded a calibration with log Pow values ranging from 0.5 to 2.8 and retention times ranging from 2.15 min to 28.9 min. The dead time of the HPLC system was 1.40 min.
Two determinations of the log Pow value of alpha-D-glucose pentaacetate were conducted: first, by injecting each reference item and the test item separately; secondly, by injecting all of them together.
The log Pow value for alpha-D-glucose pentaacetate was determined to be 1.87 (95% confidence limits: 1.72–2.02) in the single injection run as well as in the mixed injection run.
The determination is valid since the values of log POW derived from these two repeated measurements fall within ±0.1 log units.
Consequently, the log Pow value of alpha-D-glucose pentaacetate, calculated as the mean of both determinations, is 1.87 (95% confidence limits: 1.72–2.02).
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