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EC number: 209-754-7 | CAS number: 592-42-7
- 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
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 23 May 2018
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite (version 4.11)
2. MODEL
ECOSAR (version 1.11)
3. CHEMICAL NAME: 1,5-Hexadiene
CAS#: 592-42-7
SMILES: C(=C)CCC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The ECOSAR QSAR is a well-established and widely used model that is integrated in the EpiSuite software and is known to be accepted by the European Chemicals Agency (ECHA). As such, the QSAR model is considered to be scientifically valid.
5. APPLICABILITY DOMAIN
The substance adequately falls within the applicability domain of the model.
6. ADEQUACY OF THE RESULT
The predicted result is considered to be adequate for the purpose of classification and labelling and/or risk assessment. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Mayo-Bean, K. 2012. The ECOSAR (ECOlogical Structure Activity Relationship) Class program for Microsoft Windows. U.S. Environmental Protection Agency, Office of Chemical Safety and Pollution Prevention, MC 7101M, 1200 Pennsylvania Avenue, N.W., Washington, DC 20460.
- Specific details on test material used for the study:
- SMILES: C(=C)CCC=C
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 6.87 mg/L
- Basis for effect:
- mortality
- Remarks on result:
- other: QSAR predicted value
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 5 May 2018
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
QSAR Toolbox
2. MODEL
QSAR Toolbox (version 4.1)
3. CHEMICAL NAMES: 1,5-Hexadiene;
Hexa-1,5-diene
CAS#: 592-42-7
SMILES: C=CCCC=C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The OECD Toolbox is a well-established and widely used model that is endorsed and accepted by the European Chemicals Agency (ECHA). As such, the QSAR model is considered to be scientifically valid.
5. APPLICABILITY DOMAIN
The substance adequately falls within the applicability domain of the model.
6. ADEQUACY OF THE RESULT
The predicted results are considered to be adequate for the purpose of classification and labelling and/or risk assessment. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- OECD. 2017. QSAR Toolbox (version 4.1). Laboratory of Mathematical Chemistry. ul. "Professor Yakim Yakimov" 1, 8010 VHTI Professor Dr. Asen Zlatarov, Burgas, Bulgaria.
- Specific details on test material used for the study:
- SMILES: C=CCCC=C
- Test organisms (species):
- Daphnia magna
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 2.66 mg/L
- Basis for effect:
- mobility
- Remarks on result:
- other: QSAR predicted value
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 42.5 mg/L
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: QSAR predicted value
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
The substance, Hexa-1,5-diene is known to be highly volatile, with an experimental vapour pressure of 29500 Pa (at 25°C) having been reported in the EpiSuite (version 4.11) experimental database. Given the very high volatility of the substance, it is concluded that testing is not technically feasible and as such the ecotoxicity of the substance has instead been predicted via QSAR models.
Referenceopen allclose all
ECOSAR (version 1.11) predicted that Hexa-1,5-diene has an acute 48 hour LC50 value of 6.87 mg/L to Daphnia.
The QSAR Toolbox predicted Hexa-1,5-diene acute toxicity to Daphnia magna 48 hour EC50 values of 2.66 mg/L based on immobilisation and 42.5 mg/L based on intoxication.
Description of key information
The substance, Hexa-1,5-diene is known to be highly volatile, with an experimental vapour pressure of 29500 Pa (at 25°C) having been reported in the EpiSuite (version 4.11) experimental database. Given the very high volatility of the substance, it is concluded that testing is not technically feasible and as such the ecotoxicity of the substance has instead been predicted via QSAR models.
The short-term toxicity of Hexa-1,5-diene to the aquatic invertebrate, Daphnia magna, has been predicted via the QSAR Toolbox (version 4.1) and the ECOSAR (version 1.11) QSAR within the EpiSuite software (version 4.11). Both QSAR models fulfil the OECD principles for QSAR model validation and the substance adequately falls within the applicability domain of the models. As such, the prediction results are considered adequate for addressing the short-term toxicity to aquatic invertebrates data requirement.
The following QSAR predictions were derived:
- OECD Toolbox: 48 h EC50 (immobilisation) = 2.66 mg/L
- OECD Toolbox: 48 h EC50 (intoxication) = 42.5 mg/L
- ECOSAR (version 1.11): 48 h LC50 = 6.87 mg/L
The most conservative predicted acute toxicity value of Hexa-1,5 -diene to D. magna was a 48 h EC50 of 2.66 mg/L (via the OECD Toolbox) and has therefore been assigned as the key value for chemical safety assessment for this data requirement.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 2.66 mg/L
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.
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