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Diss Factsheets
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EC number: 273-870-4 | CAS number: 69103-20-4
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- The ECOSAR (ECOlogical Structure Activity Relationships) class program for microsoft windows v1.11; within Estimation Programs Interface for Microsoft Windows, EPI Suite version 4.11
- Author:
- ECOSAR v1.11
- Year:
- 2 014
- Bibliographic source:
- Software package: ECOSAR v1.11, U.S. Environmental Protection Agency, Office of Chemical Safety and Pollution Prevention, 1200 Pennsylvania Ave., N.W. Washington, DC 20460-0001, USA.
- Report date:
- 2014
- Reference Type:
- other:
- Title:
- Guidance on information requirements and chemical safety assessment - Chapter R.7b: Endpoint specific guidance (version 2)
- Author:
- ECHA
- Year:
- 2 012
- Bibliographic source:
- European Chemicals Agency (ECHA)
Materials and methods
Test guidelineopen allclose all
- Guideline:
- other: REACH Guidance on QSARs R.6, May/July 2008
- Guideline:
- EPA OPPTS 850.1010 (Aquatic Invertebrate Acute Toxicity Test, Freshwater Daphnids)
- Version / remarks:
- This guideline is preferred for the training set but not obligatory
- Principles of method if other than guideline:
- ECOSAR v1.11 - Daphnid 48h LC50 ; Mono Epoxides Class, Neutral Organics Class (baseline toxicity)
Test material
- Reference substance name:
- 2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane
- EC Number:
- 273-870-4
- EC Name:
- 2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane
- Cas Number:
- 69103-20-4
- Molecular formula:
- C10H16O
- IUPAC Name:
- 2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane
- Reference substance name:
- O(C1CC=C(C=C)C)C1(C)C
- IUPAC Name:
- O(C1CC=C(C=C)C)C1(C)C
Constituent 1
Constituent 2
Results and discussion
Effect concentrations
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 7.592 mg/L
- Nominal / measured:
- meas. (not specified)
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
Any other information on results incl. tables
1. Defined Endpoint:
QMRF 3. Ecotoxic effects
QMRF 3. 1. Short-term toxicity to Daphnia (immobilisation)
Reference to type of model used and description of results:
ECOSAR v1.11 - Daphnid 48h LC50 ; Mono Epoxides Class, Neutral Organics Class (baseline toxicity), 24 July 2012
2. Description of results and assessment of reliability of the prediction:
Ecosar Class:
Epoxides, Mono: Daphnid 48-hr LC50: 7.592 mg/l
Neutral Organic SAR (baseline toxicity): Daphnid 48-hr LC50: 10.044 mg/l
Assessment of the substance within the applicability domain as documented within the corresponding QMRF named ‘QMRF Title: ECOSAR v1.11 Daphnid 48h LC50’ version 1.0; 13 August 2014 – section 5; indicates the substance:
(i) Falls within the Log Kow domain of < 5 (general domain for the model; and mono epoxide class specific cut off); (ii) Molecular weight is < 1000 g/mol and; (iii) Effect levels are predicted below the water solubility.
The substance does not possess functional groups outside those included within the esters, neutral organics or mono-epoxides classes and training sets. The assigned chemical class (Epoxides, mono) is appropriate to the substance. The ECOSAR QSAR model as detailed is not known to function by specific modes of action associated with the chemical class(es) assigned. Full references to training set data are presented within ECOSAR v1.1 Help System; if not proprietary (in such cases the chemical identification is listed as CBI, but the relevant descriptor data are provided). A summary of this information is presented by the applicant.
The substances in the training set are considered analogues to the target substance since they possess a mono-epoxide group and log Kow < 5 and MW < 1000 g/mol. The substance and the structural analogues share a common functional group and physic-chemical domains versus a neutral organics class (baseline toxicity). The ECOSAR class is based on similar relationships between toxicity and the various types of pharmacologic properties.
3. Uncertainty of the prediction and mechanistic domain:
No specific data for mono-epoxides training set are available via external validation.
The coefficients of determination for each chemical class training set is published as presented below:
Neutral Organics: Coefficient of determination (r2) = 0.7704
Mono Epoxides: Coefficient of determination (r2) = 0.9677
Consistency of ECOSAR data compared to measured toxicity showed 64-67 % of Daphnia predictions (all chemical classes assessed) were within a tolerance factor of 10, comparable to that seen in Hulzebos & Posthumus (2003).
Uncertainty in the prediction relates to the limited external validation on the epoxide, mono class and the limited applicability of the model in relation to isomers. Model predictivity could be improved by the assignment of additional chemical categories and expansion of sub-structure rules, in addition further substances addition to the training set and rules for stereochemical effects within the model would improve predictivity.
The ECOSAR QSAR model as detailed is not known to function by specific modes of action associated with the chemical class(es) assigned. ECOSAR classes are grouped based on similar relationships between toxicity and the various types of pharmacologic properties. The model does not apply a mechanistic approach to assessment of toxicity other than assignment of chemical classes (to identify potential toxicity in excess of baseline narcosis) using an expert decision tree. The selected classes appear appropriate to the substance based on expert assessment.
Applicant's summary and conclusion
- Conclusions:
- The results are adequate for the for the regulatory purpose.
- Executive summary:
ECOSAR v1.11 - Daphnid 48h LC50 ; Mono Epoxides Class, Neutral Organics Class (baseline toxicity), 24 July 2012
Ecosar Class:
Epoxides, Mono: Daphnid 48-hr LC50: 7.592 mg/l
Neutral Organic SAR (baseline toxicity): Daphnid 48-hr LC50: 10.044 mg/l
Adequacy of the QSAR:
1) QSAR model is scientifically valid. 2) The substance falls within the applicability domain of the QSAR model. 3) The prediction is fit for regulatory purpose.
The prediction is adequate for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3. The predictions do not indicate extreme or acute toxicities relevant for classification and labelling. The assessment indicates that the prediction is suitable for the regulatory conclusion in accordance with the tonnage driven information requirements.
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.