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EC number: 240-642-0 | CAS number: 16587-71-6
- 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 Orivone the following results were derived:
Guideline |
Test species |
Endpoint |
Result |
Remark |
OECD TG 203 |
Danio rerio |
96-h LC50 |
4.0 mg/L |
Data derived from read-across to p-tert.-Butylcyclohexanone (CAS # 98-53-3). Semi-static conditions and measured concentrations were used. Key study, rel. 1. |
OECD TG 202 |
Daphnia magna |
48-h LC50 |
43.2 mg/L |
Data derived from read-across to p-tert.-Butyl-trans-cyclohexanol (CAS # 21862-63-5). Semi-static conditions and nominal concentrations were used. Key study, rel. 1. |
OECD TG 201 |
Desmodesmus subspicatus |
72-h ErC50 72-h ErC10 |
60 mg/L 26 mg/L |
Data derived from read-across to p-tert.-Butylcyclohexanone (CAS # 98-53-3). Static conditions and measured concentrations were used. Key study, rel. 1. |
OECD TG 209 |
Activated sludge, domestic |
3-h EC50 3 -h EC10 |
517 mg/L 103 mg/L |
Data derived from read-across to p-tert.-Butylcyclohexanone (CAS # 98-53-3). Static conditions and nominal concentrations were used. Key study, rel. 1. |
Additional information
The aquatic toxicity of Orivone is based on read-across from p-tert-butylcyclohexanone and p-tert butyl-trans-cyclohexanol. The read-across documentation is for fish, Daphnia, algae and microorganisms and is included in the study records of the respective endpoints. The read-across justification is also presented below:
Aquatic toxicity ofOrivone (CAS #16587-71-6) based on read-across from data available for p-tert-butylcyclohexanone (CAS #98-53-3) and p-tert butyl-trans-cyclohexanol (CAS #21862-63-5)
Introduction and hypothesis for the analogue approach
Orivone has a cyclohexanone backbone substituted with a(1,1)dimethyl-propyl moietyon theparaposition. For this substance no aquatic toxicity data are available. In accordance with Article 13 of REACH,lacking information can be generated by means of applying alternative methods such asin vitrotests, QSARs, grouping and read-across. For assessing the aquatic toxicity of Orivone the analogue approach is selected because for two closely related analogues, p-tert-butylcyclohexanoneandp-tert butyl-trans-cyclohexanolreliable aquatic toxicity data are available.
Hypothesis: Orivone has similar aquatic toxicity potential asp-tert-butylcyclohexanone and p-tert butyl-trans-cyclohexanol as these substances are similar in structures and related properties.
Available experimental information:For the source chemicalp-tert-butylcyclohexanone data are available from GLP guideline studies with fish, algae and activated sludge. For the source chemical p-tert butyl-trans-cyclohexanol data are available from a GLP guideline study with aquatic invertebrates.
The L(E)C50 values for fish, Daphnia, algae and microorganisms are 4.0, 43.2, 60 and 517 mg/L, respectively. The E(r)C10 for algae and microorganisms were 26 and 103 mg/L. The data are reliable without restriction (Klimisch 1).
Target chemical and source chemicals
Chemical structures of the target chemical and the source chemicals are shown in the data matrix, including physicochemical properties and available ecotoxicological information.
Purity / Impurities
Orivone containscis‐4‐(2‐methylbutan‐2‐yl)cyclohexanol (1.6%) as impurity.All purities of the source chemicals in the respective studies were ≥ 97%.There are no indicationsto expect a different aquatic toxic potential for Orivone compared to the source chemicals as a result of impurities.
Analogue approach justification
According to Annex XI 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:Possible analogues were identified in the OECD QSAR toolbox by using structural similarity with a Tanimoto coefficient of 80%. Also, analogues from the RIFM database were identified and expert judgement was used for selection of the most appropriate read-across candidates.
Structural similarities and differences:The target and the source chemicals have an alkyl tail and either a ketone or alcohol as functional group attached to the cyclohexane ring. The source chemicalp-tert-butylcyclohexanonehas one methyl group less in the tail of the structure compared to Orivone and is thereforeexpected to have the same ecotoxicological effects. The source chemical p-tert butyl-trans-cyclohexanol also has one methyl group less in the tail of the structure compared to Orivone. Additionally, it has an alcohol group instead of a ketone. This chemical is a stereoisomer because of the chiral orientation of the hydroxyl and tert-butyl group. The trans-isomer is used as source chemical in this read-across and isexpected to have the same ecotoxicological effects.
Bioavailability:The source chemicals and the target chemical have similar bioavailability based on the similarity in chemical structure and physicochemical properties. The molecular weight of the target substance (Orivone) is 168.28 g/mol, which is in the same range as the sources p-tert-butylcyclohexanone and p-tert butyl-trans-cyclohexanol (154.25 g/mol and 156.27 g/mol, respectively). The log Kow values (3.4, 2.91 and 3.21 (calculated, ECOSAR), respectively) are comparable, as are the vapour pressures of the target and source chemicals (4.5, 23.1 and 1.04 at 25 °C). The water solubility of the target and source chemicals is above 100 mg/L (a relevant cut-off value for CLP classification).
Reactivity:Both the target and source substances are cyclohexanes and are substituted by either a ketone or alcohol and have an alkyl tail on theparaposition. These functional groups are not presenting reactivity beyond the neutral organic mode of action. This is supported by ECOSAR calculations provided in the data matrix.
Uncertainty of the prediction:There is no remaining uncertainty. There is no need to convert the toxicity levels of the source chemicals data towards Orivone, because of the comparable properties of the substances. Also, using the non-converted data is a worst-case approach (Orivone has a higher molecular weight) and as such will not lead to an underestimation of the effects.
Data matrix
The relevant information on physicochemical properties and toxicological characteristics are presented in the data matrix below.
Conclusions for hazard assessment and environmental classification
For Orivone no aquatic toxicity information is available. Read-across is performed from the structural analoguesp-tert-butylcyclohexanoneandp-tert butyl-trans-cyclohexanol. The lowest acute effect value is the LC50 for fish of p-tert-butylcyclohexanone: 4.0 mg/L; the one available ErC10 for algae is 26 mg/L, of structural analogue p-tert butyl-trans-cyclohexanol. Orivone has a higher molecular weight and therefore the same values will be used for Orivone.
Final conclusion on hazard and C&L:The lowest L(E)C50 for Orivone is the LC50 for fish being 4.0 mg/L and the one long-term for algae is 26 mg/L. These values will be forwarded for classification and labelling and the risk assessment.
Data matrix presenting physicochemical and ecotoxicological information on read-across for Orivone fromp-tert-butylcyclohexanone and p-tert butyl-trans-cyclohexanol
Source/target |
Target |
Source |
Source |
Common names |
Orivone |
p-tert-butylcyclohexanone |
p-tert butyl-trans-cyclohexanol |
Chemical structures |
|
|
|
CAS No. generic |
16587-71-6 |
98-53-3 |
21862-63-5 ( 98-52-2 generic) |
EINECS |
240-642-0 |
202-678-5 |
700-127-8 |
Tanimoto |
1 |
0.83 |
0.77 |
Empirical formula |
C11H20O |
C10H20O |
C10H20O |
Molecular weight |
168.28 |
154.251 |
156.267 |
Physical state |
Liquid |
Solid |
Solid |
Melting point °C |
< -20 (IFF measured) |
48 (measured) (EPISuite database match) |
78 (measured) (ECHA dissemination site) |
Boiling point °C |
246.8 (IFF measured) |
210.92 (estimated) |
216.91 (estimated) |
Vapour pressure Pa |
4.2 (IFF measured at 24 °C) |
23.1 (estimated) |
0.74 (measured at 20 °C) (ECHA dissemination site) |
Water solubility mg/L (measured) |
370.8 (IFF measured at 24 °C) |
590 (measured at 20 °C) (ECHA dissemination site) |
106.1 (measured at 20 °C) (ECHA dissemination site) |
Log Kow (measured) |
3.9 (IFF measured at 25 °C) |
- |
3.09 (EPISuite database match) |
Log Kow (calculated - ECOSAR) |
3.4 |
2.91 |
3.21 |
Acute Aquatic toxicity |
|
|
|
Fish 96-h LC50 in mg/L (experimental) |
Read-across to CAS 98-53-3 |
4.0#
|
- |
ECOSAR neutral organics; Fish 96-h LC50 in mg/L |
7.7 |
19.5 |
6.9 |
Daphnia 48-h EC50 in mg/L (experimental) |
Read-across to CAS 21862-63-5 |
- |
43 |
ECOSAR neutral organics; Daphnia 48-h EC50 in mg/L |
5.0 |
12.0 |
4.4 |
Algae 72-h ErC50 in mg/L (experimental) |
Read-across to CAS 98-53-3 |
60 |
16 mg/L (ECHA dissemination site) |
ECOSAR neutral organics; Algae 72-h ErC50 in mg/L |
6.3 |
12.7 |
5.7 |
Microorganisms 3-h EC50 in mg/L (experimental) |
Read-across to CAS 98-53-3 |
517 |
- |
Long-term Aquatic toxicity |
|
|
|
Algae 72-h ErC10 in mg/L (experimental) |
Read-across to CAS 98-53-3 |
26 |
2.19 (ECHA dissemination site) |
ECOSAR neutral organics; Algae 72-h NOErC in mg/L |
2.2 |
4.0 |
2.0 |
Microorganisms 3-h EC10 in mg/L (experimental) |
Read-across to CAS 98-53-3 |
103 |
- |
#Calculated as the geometric mean of the LC0 and LC100
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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