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EC number: 237-641-2 | CAS number: 13877-91-3
- 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
Endpoint summary
Administrative data
Description of key information
For Ocimene the following results were derived:
Guideline |
Test species |
Endpoint |
Result |
Remark |
OECD TG 202, under GLP conditions |
Daphnia magna |
48-h EC50 |
1.47 mg/L |
Data derived from read-across to Myrcene (CAS# 123-35-3). Semi-static conditions and measured concentrations were used. Key study. |
OECD TG 201, under GLP conditions |
Pseudokirchneriella subcapitata |
48-h* ErC50 48-h* ErC10 |
0.342 mg/L 0.274 mg/L |
Data derived from read-across to Myrcene (CAS# 123-35-3). Static conditions and measured concentrations were used. Key study. |
* The test was terminated after 48 hours due to significant loss in the flasks. However, as test substance still remained in the flasks at 48 hours and all validity criteria were met, following the OECD Guideline, it was considered acceptable to base the test results on the 48 h values.
Additional information
The aquatic toxicity of Ocimene is based on read-across from Myrcene. The read-across documentation is for Daphnia and algae and is included in the study records of the respective endpoints. The read-across justification is also presented below:
Aquatic toxicity ofOcimene (CAS #13877-91-3) based on read-across from data available for Myrcene (CAS #123-35-3)
Introduction and hypothesis for the analogue approach
Ocimene has a poly-unsaturated alkene backbone consisting of 8 carbon atoms containing 3 double bonds and methyl substituents on the third and seventh position.For this substance no aquatic toxicity information is available.For assessing the aquatic toxicity of Ocimene the analogue approach is selected because for a closely related analogue, Myrcene,aquatic toxicityinformation is available which can be used for read-across.
Hypothesis: Ocimene has the same aquatic toxicity potential as Myrcene asboth substances are very similar in structures and related properties.
Available information:For the source chemical Myrcenedata are available from GLP guideline studies with aquatic invertebrates and aquatic algae. The EC50 for Daphnia and algae and the EC10 for algae were1.47 mg/L, 0.342 mg/L and 0.274 mg/L, respectively. The data are reliable without restrictions (Klimisch 1).
Target and source chemical
Chemical structures of the target chemical and the source chemical are shown in the data matrix, including physico-chemical properties and available ecotoxicological information.
Purity / Impurities
Ocimene is a multi-constituent consisting of two isomers E (66%,
CAS 3779-61-1) and Z (29%, CAS 3338-55-4) and an
impurity1-methylidene-4-(prop-1-en-2-yl)cyclohexane
Analogue approach justification
According to Annex XI section 1.5, read-across can be used to
replace testing when the similarity can be based on a common backbone
and a common functional group.
Analogue selection: Myrcene was considered the
closest analogue considering molecular weight and chemical structure for
which adequate algae and Daphnia information was available.
Structural similarities and differences:Ocimene and Myrcene have
the same alkene backbone, with 3 double bonds which can be conjugated
and are branched with a methyl group on two positions. The one
difference is that Ocimene (trans) has the double bond in the long
alkene chain, while Myrcene has the double bond attached to the methyl
group branching from the alkene chain. For both substances this results
in a conjugated bond with the primary double bond (at the top of the
structure, see data matrix).
Bioavailability:Ocimene and Myrcene have similar bioavailability
based on similarities in being liquids, molecular weight and
physico-chemical properties: e.g. Log Kows are 5.4 and 4.8,
respectively. The differences in log Kow are expected to be due to
experimental variability, because the structural features are very
similar and also the calculated log Kow values (ECOSAR) are very similar
4.8 and 4.9, for Ocimene and Myrcene, respectively.
Reactivity: BothOcimene and Myrcene contain a conjugated double
bond and therefore the reactivity is expected to be similar. This
conjugated double bond is not presenting reactivity beyond the neutral
organic mode of action as both substances are similarly categorized in
ECOSAR and OECD Toolbox.
Uncertainty of the prediction:There is no remaining uncertainty
in view of the arguments above. There is no need to convert the Myrcene
toxicity data towards Ocimene, because of the similarities in molecular
weight and log Kows (the differences in measured log Kow are thought to
be due to experimental error).
Conclusions for hazard assessment and environmental classification
Hazard assessment:For Ocimene no experimental aquatic
toxicity information is available. Read-across is performed from the
structural analogue Myrcene. The lowest acute value of Myrcene is the
EC50 for algae: 0.34 mg/L; the one available EC10 is 0.27 mg/L. A
conversion is not considered necessary, therefore the same values will
be used for Ocimene.
Final conclusion on hazard and C&L: The lowest EC50
for Ocimene is the ErC50 for algae being 0.34 mg/L and the one long-term
for algae is 0.27 mg/L. These values will be taken forward to the C&L
section.
Data matrix presenting the information to read-across for Ocimene from Myrcene
Common name |
Ocimene |
Myrcene |
Chemical name |
(3E)-3,7-dimethylocta-1,3,6-triene, (3Z)-3,7-dimethylocta-1,3,6-triene |
1,6-Octadiene, 7-methyl-3-methylene- |
Chemical structures |
3E3Z |
|
Cas no |
3779-61-1 and 3338-55-4 |
|
CAS no generic |
13877-91-3 |
123-35-3 |
REACH registered |
2018 |
Registered |
EINECS |
237-641-2 |
204-622-5 |
Empirical formula |
C10H16 |
C10H16 |
Molecular weight |
136.24 |
136.24 |
Physical state |
Liquid |
Liquid |
Melting point |
<-20 °C (IFF measured) |
<-80 °C (ECHA dissemination site) |
Boiling point |
184.1 °C (IFF measured) |
165oC (ECHA dissemination site) |
Vapour pressure |
220.7 Pa (at 24 °C) (IFF measured) |
267 Pa (ECHA dissemination site) |
Water solubility |
14.5 (at 24 °C) (IFF measured) |
5.1 (ECHA dissemination site) |
Log Kow |
5.4 (at 25 °C) (IFF measured) 4.8 (EpiSuite prediction) |
4.8 (ECHA dissemination site) 4.9 (EpiSuite prediction) |
Aquatic toxicity |
|
|
Acute Daphnia EC50 in mg/L |
Read-across |
1.47 mg/L |
Acute aquatic algae 72-h ErC50 in mg/L |
Read-across |
0.342 mg/L |
Long-term algae 72-h ErC10 in mg/L |
Read-across |
0.274 mg/L |
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