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EC number: 217-062-1 | CAS number: 1732-96-3
- 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:
- Experimental starting date: 26 October 2017 Experimental completion date: 07 March 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ethylene bis[1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate]
- EC Number:
- 217-062-1
- EC Name:
- Ethylene bis[1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate]
- Cas Number:
- 1732-96-3
- Molecular formula:
- C20H10O10
- IUPAC Name:
- 2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-carbonyloxy)ethyl 1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylate
- Reference substance name:
- Benzene-1,2,4-tricarboxylic acid 1,2-anhydride
- EC Number:
- 209-008-0
- EC Name:
- Benzene-1,2,4-tricarboxylic acid 1,2-anhydride
- Cas Number:
- 552-30-7
- Molecular formula:
- C9H4O5
- IUPAC Name:
- Benzene-1,2,4-tricarboxylic acid 1,2-anhydride
- Reference substance name:
- not assignable
- IUPAC Name:
- not assignable
Constituent 1
impurity 1
impurity 2
- Specific details on test material used for the study:
- Identification: RIKACID TMEG-500
CAS No.: 1732-96-3
Chemical name: Ethylene bis[1,3-dihydro-1,3-dioxoisobenzofuran-5-carboxylate]
Appearance/physical state: cream colored powder
Batch: 5259
Purity: 81.1%
Expiry date: 24 April 2018
Storage conditions: room temperature, in the dark
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 3.33
- Temp.:
- 30 °C
- pH:
- 1.5
- Details on results:
- Preliminary Estimate
The log10 Pow was calculated to be 3.47.
Definitive Test Calibration
Mean log10 Pow: 3.33
Partition coefficient: 2.11 x 10^3
Any other information on results incl. tables
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Powvalues for the reference standards are shown in the following tables.
Dead time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.273 |
1.273 |
1.273 |
Standard |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
1.691 |
1.696 |
1.693 |
0.330 |
-0.481 |
0.3 |
Benzyl alcohol |
1.808 |
1.808 |
1.808 |
0.420 |
-0.377 |
1.1 |
Benzene |
4.417 |
4.417 |
4.417 |
2.469 |
0.393 |
2.1 |
Toluene |
6.788 |
6.788 |
6.788 |
4.332 |
0.637 |
2.7 |
Naphthalene |
10.160 |
10.165 |
10.163 |
6.983 |
0.844 |
3.6 |
Phenanthrene |
24.553 |
24.553 |
24.553 |
18.286 |
1.262 |
4.5 |
Partition coefficient of sample
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
1 |
9.106 |
6.153 |
0.789 |
3.33 |
2 |
9.106 |
6.153 |
0.789 |
3.33 |
Mean log10Pow: 3.33
Partition coefficient: 2.11 x 103
Discussion
Although the parent test item contained no dissociating functional groups, the mobile phase was strongly acidified in order to minimize hydrolysis of the test item’s acid anhydride functional groups, which is typically a base catalyzed reaction. Despite this precautionary step, reactivity of the test item within the mobile phase remained evident. In addition to the major peak eluting at approximately 9 minutes, which was attributed to the parent test item and used for quantification of the partition coefficient, further, earlier eluting, more hydrophilic peaks were observed, which were attributed to the hydrolysis products of the test item.
During
development of the analytical method for the determination, on
preparation of a test item sample solution in mobile phase, as opposed
to acetonitrile, only proposed hydrolysis product peaks were observed on
analysis. This
fully supported the instability of the test item in even a strongly
acidified mobile phase.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test item has been determined to be 2.11 x 10^3, log10 Pow 3.33.
- Executive summary:
Partition Coefficient (n-Octanol/water). 2.11 x 103, log10Pow 3.33, determined using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008andMethod 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
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