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EC number: 935-606-2 | CAS number: 1329658-14-1
- 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
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 31 October 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Assessment via QSAR is considered appropriate for this substance on the basis of REACH, Annex VII, Paragraph 7.8 which states as follows:
7.8. The study does not need to be conducted if the substance is inorganic. If the test cannot be performed (e.g. the substance decomposes, has a high surface activity, reacts violently during the performance of the test or does not dissolve in water or in octanol, or it is not possible to obtain a sufficiently pure substance), a calculated value for log P as well as details of the calculation method shall be provided.
The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid.
This has been proven in suitable assessments for the aquatic toxicity studies, hence the requirements of REACH, Annex VII, Paragraph 7.8 are fulfilled, and assessment via QSAR are considered to be appropriate. - Principles of method if other than guideline:
- EPI SEPI Suite™ is a screening-level predictive tool, developed by the US EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).
For assessment of environmental toxicity effects, the following results were obtained using the KOWWIN v1.68 assessment suite.
KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations. The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation. A journal article by Meylan and Howard (1995) describes the program methodology. Section 6.1 of this User’s Guide briefly discusses the "fragment constant" methodology of KOWWIN. - Other quality assurance:
- other:
- Remarks:
- CS Regulatory Limited’s ISO 9001:2015 Quality Management System,
- Type of method:
- calculation method (fragments)
- Remarks:
- QSAR
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Name: NEXAMITE® A56
Chemical name: Phenylacetylene modified trimellitic anhydride
CAS number: 1329658-14-1
Batch/Lot number: NEX-X61-A20
Description: Light yellow powder
Molecular formula: C17H8O4
Molecular Weight: 276.25 g/mol
Purity: >98%
Expiry date: 23 October 2019
Storage conditions: Controlled room temperature (15-25oC, ≤70% relative humidity), protected from humidity (tight closed container) under inert gas
Safety precautions: Routine safety precautions (gloves, goggles, face mask, lab coat) for unknown materials were applied to ensure personnel health and safety. - Analytical method:
- other: QSAR assessment
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.23
- Remarks on result:
- other: QSAR data
- Remarks:
- Substance itself
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.23
- Remarks on result:
- other: QSAR data
- Remarks:
- Degradation product
- Details on results:
- The full report is appended below for reference.
- Conclusions:
- The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid. QSAR assessment of both molecules is provided for information.
- Executive summary:
The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid. QSAR assessment of both molecules is provided for information. The following results were obtained:
KOWWIN v1.68
Ecotoxicological Data
Predicted Value
Reliability
KOWWIN v1.68
5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione
3.23
KOWWIN v1.68
4-(3-Phenylpropioloyl)phthalic acid
2.23
Key to reliability:
Colour
Comment
The target chemical FALLS within applicability domain of the prediction
Reference
KOWWIN v1.68
Ecotoxicological Data |
Predicted Value |
Reliability |
KOWWIN v1.68 |
|
|
5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione |
3.23 |
|
KOWWIN v1.68 |
|
|
4-(3-Phenylpropioloyl)phthalic acid |
2.23 |
|
Key to reliability:
Colour |
Comment |
|
The target chemical FALLS within applicability domain of the prediction |
Description of key information
Assessment via QSAR is considered appropriate for this substance on the basis of REACH, Annex VII, Paragraph 7.8 which states as follows:
7.8. The study does not need to be conducted if the substance is inorganic. If the test cannot be performed (e.g. the substance decomposes, has a high surface activity, reacts violently during the performance of the test or does not dissolve in water or in octanol, or it is not possible to obtain a sufficiently pure substance), a calculated value for log P as well as details of the calculation method shall be provided.
The substance is an anhydride, and reacts with water to form the associated acid, 4-(3-Phenylpropioloyl)phthalic acid. QSAR assessment of both molecules is provided for information. The following results were obtained.
KOWWIN v1.68
Ecotoxicological Data |
Predicted Value |
Reliability |
KOWWIN v1.68 |
|
|
5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione |
3.23 |
|
KOWWIN v1.68 |
|
|
4-(3-Phenylpropioloyl)phthalic acid |
2.23 |
|
Key to reliability:
Colour |
Comment |
|
The target chemical FALLS within applicability domain of the prediction |
Overall Conclusion.
At the request ofNEXAM St Andrews Ltd, CS Regulatory Ltd. conducted an evaluationthe potential QSAR derived values forthe substance “5-(3-phenylprop-2-ynoyl)-1,3-dihydro-2-benzofuran-1,3-dione”.The applicability of the results should be carefully evaluated in order to be utilised appropriately.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.23
- at the temperature of:
- 20 °C
Additional information
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.