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EC number: 916-331-7 | CAS number: -
- 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
Additional information
In the table below the acute and long-term toxicity for Cyclabute derived from Cyclobutanate and the acute / chronic ratio for each species from Cyclaprop. Thereafter the read across justification is presented.
Species | Endpoint | Method | Result mg/l measured conc. | Comments |
Fish | Acute toxicity | RA from Cyclobutanate | LC50: 3.6
| Cyclobutanate OECDTG 203 |
| Long-term toxicity | Using A/C ratio of Cyclaprop | EC10: 0.43 | A/C ratio used is 8.375 |
| Acute toxicity | Used to derive A/C ratio | EC10: 6.7 | Cyclaprop OECD TG 202 |
| Long-term toxicity | Used to derive A/C ratio | EC10: 0.8 | Cyclaprop OECD TG 211 |
Daphnia | Acute toxicity | WoE | EC50: 1.2 | two OECD TG 202 and acute value derived from long-term test (OECD TG 211) |
| Long-term toxicity | OECD TG 211 | EC10: 0.46 |
|
Algae | Acute toxicity | RA from Cyclobutanate | EC50: 1.95 | Cyclobutanate OECD TG 201 |
| Long-term toxicity | RA from Cyclobutanate | NOEC: 0.163 | Cyclobutanate OECD TG 201 |
Micro-organism | Long-term toxicity | RA Cyclobutanate | EC10: >=1000 | Cyclobutanate OECD TG 209 |
Cyclabute and the aquatic toxicity using read across information from Cyclobutanate and the derived Acute/Chronic ratio from Cyclaprop
Introduction and hypothesis for the analogue approach
Cyclabute is an isobutyl ester attached to a tricyclodecenyl fused ring structure. For this substance no algae and acute fish toxicity data are available. In accordance with Article 13 of REACH, lacking information can be generated by means of applying alternative methods such as in vitro tests, QSARs, grouping and read-across. For assessing the other than Daphnia acute aquatic toxicity of Cyclabute the analogue approach is selected because for two closely related analogue reliable acute data are available, which can be used for read across. The acute aquatic toxicity information of other closely related analogues is also presented to support the prediction.
Hypothesis: Cyclabute has the same algae and micro-organism toxicity as Cyclobutanate and similar long-term fish toxicity based on the Acute/Chronic ratio of Cyclaprop.
Available experimental information: For Cyclabute acute and long-term Daphnia toxicity are available which were tested according to OECD TG 202 and 211, respectively, all studies are Klimisch 1. The source chemicals both have a full base set for aquatic toxicity (algae, Daphnia, fish and micro-organisms) all receiving Klimisch 1, except for the algae test of Cyclobutanate, which receives 2 due to some interpretation difficulties of the experimental testing results. Long-term fish information is derived from Cyclaprop. This test is performed according to OECD TG 210 (Klimisch 1).
Target chemical and source chemical(s)
Chemical structures of the target chemical and the source chemical are shown in the data matrix. Also physico-chemical properties thought relevant for aquatic toxicity are listed in there.
Purity / Impurities
The purity, the constituents and impurities of the source chemical do indicate a similar aquatic toxic potential. The impurities are all below < 10%. Also the purity, the constituents and impurities of the target chemical all indicate a similar aquatic toxicity and the impurities are all below 10%.
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. When using read across the result derived should be applicable for C&L and/or risk assessment and it should be presented with adequate and reliable documentation, which is presented below.
Analogue justification: For Cyclabute, Cyclobutanate is selected being a structural isomer for which the base set aquatic toxicity is available. Cyclaprop is used too because of its structural similarity and for which long-term fish test is available from which the A/C ration for these Cycla-esters can be derived.
Structural similarities and differences: The target and the source chemicals have a tricyclodecenyl fused ring structure with an unsaturated bond in the outside ring. On the other side of the ring an ester bond is attached with a short alkyl chain (C3-C4). The alkyl chain of Cyclabute (target) is an isobutyl while the source Cyclobutanate has a butyl chain. This difference between the target and source chemical is not expected to behave differently in relation to acute aquatic toxicity. Cyclaprop has a one methyl group shorter alkyl chain and is expected and has slightly lower log Kow and therefore higher ECx values.
Phys-chem properties and Bioavailability: Cyclobutanate and Cyclabute have similar bioavailability based on the similarity in chemical structure and physico-chemical properties. The molecular weight of both substances is 220. They are both liquids. The difference in measured log Kow 5.1 and 4.48, respectively, is likely due to experimental method used. Cyclobutanate has been tested with the shake flask method while Cyclabute with the HPLC method.
Mode of Action and Acute/Chronic ratio: Cyclabute, Cyclobutanate and Cyclaprop are expected to have the same mode of action because these have the same backbone and the same functional ester group only differing in isometry or one methyl group less in the alkyl chain. ECOSAR and OECD Toolbox present the same aquatic tox profile. Therefore the Acute/Chronic ratio of Cyclaprop can be applied to Cyclabute to predict the long-term fish toxicity.
Uncertainty of the prediction: The predicted acute aquatic toxicity for Cyclabute has similar uncertainty compared to experimental data, which is supported with acute Daphnia toxicity of Cyclabute and Cyclobutanate: 1.2 and 4.7 mg/l, respectively. There is an overall trend in toxicity following the log Kow. The long-term Daphnia toxicity between Cyclabute and Cyclaprop: 1 and 0.46 mg/l indicated the difference in log Kow.
Data matrix
The relevant information on physico-chemical properties and toxicological characteristics are presented in the data matrix below). The substances used for the analogue approach are ordered according to the increase in alkyl chain.
Conclusions per endpoint for hazard assessment
For Cyclabute no algae and no fish acute and long-term toxicity data are available. For Cyclobutanate experimental information is available on algae, acute fish and micro-organisms; also for Cyclaprop acute and long-term aquatic toxicity are available, which can all be used for read across. The result of this read across is applicable for C&L and/or risk assessment and presented with adequate and reliable documentation. Cyclobutanate shows acute aquatic toxicity data in the 1-10 mg/l range. For Cyclabute the same values can be used, which result in an LC50 of fish of 3.6 and EC50 algae of 1.95 mg/l. The long-term fish can be derived using the Acute/Chronic ratio of Cyclaprop, which is 8.375 for fish. For Cyclabute this results in EC10/NOECs of 0.43/0.34, respectively. The long-term algae test result in 0.163 mg/l using read across from Cyclobutanate and is the lowest long-term EC10/NOEC derived which will therefore be leading for environmental risk assessment.
Final conclusion: The LC and EC50 values for Cyclabute are 3.6 and 1.95 mg/l for fish and algae, respectively. The EC10/NOECs are 0.43 and 0.163 for fish and algae, respectively, based on read across.
Data matrix of Cyclabute for aquatic toxicity using read across from Cyclobutanate and Cyclaprop
Common names | Cyclabute Target | Cyclobutanate Key source | Cyclaprop Supporting Source |
Chemical structures | |||
Cas no 5-yl Cas no of the generic | 67634-20-2 93941-73-2 | 1361017-07-3(5-yl) 113889-23-9 | 67634-24-6 68912-13-0 |
Empirical formula | C14H20O2 | C14H20O2 | C13H18O2 |
| Target | Key source | Supporting source |
MW | 220 | 220 | 206 |
Physico-chemical data |
|
|
|
Molecular weight | 220 | 220 | 206 |
Physical state | liquid | liquid | liquid |
Melting point °C | < -20 | < -20 | < -20 |
Boiling point °C | 273 | 275 | 263 |
Vapour pressure Pa (measured) | 0.61 | 11.2* | 0.67 |
Water solubility mg/l (measured) | 16 | 11.5 | 57 |
Log Kow (measured) | 5.1 (HPLC) | 4.48 (Shake-flask) | 4.4 (HPLC) |
Log Kow (calculated – ECOSAR) | 3.76 | 3.83 | 3.34 |
Acute Aquatic toxicity |
|
|
|
Fish LC50 mg/l Experimental ECOSAR esters (using predicted log Kow) |
3.6 (Read across) 2.3 |
3.6 (OECD TG 203) 2.7 |
6.7 (OECD TG 203) 4.8 |
Daphnia EC50 mg/l Experimental ECOSAR esters (using ECOSAR predicted log Kow) |
1.2 (OECD TG 202) 4.9 |
4.7 (OECD TG 202 4.4 |
14 (OECD TG 202) 8 |
Alga EC50 mg/l Experimental ECOSAR esters (using ECOSAR predicted log Kow) |
1.95 (RA from Cyclobutanate) 1.7 |
1.95 (OECD TG 201) 1.5 |
2.5 (OECD TG 201) 3.1 |
Micro-organisms EC50 in mg/l | >=1000 (RA from Cyclobutanate) | >=1000 mg/l | 245 RA from Cyclacet (EC no: 911-369-0) |
Long-term Aquatic toxicity |
|
|
|
Fish EC10/NOEC mg/l Derived A/C ratio ECOSAR esters using ECOSAR predicted log Kow | 0.43 using A/C ratio from Cyclaprop 0.18 | No data
0.2 | 0.8 (OECD TG 210)
|
Daphnia EC10/NOEC mg/l Derived A/C ratio
ECOSAR esters using ECOSAR predicted log Kow | 0.46 (OECD TG 211) 0.34 using A/C ratio of Cyclaprop 1.9 | No data 0.34 using A/C ratio from Cyclaprop 1.7 | >=1 (OECD TG 211) 14 (A/C ratio)
3.8 |
Algae EC10/NOEC mg/l
ECOSAR esters using ECOSAR predicted log Kow | 0.163 (RA from Cyclobutanate) 0.8 | 0.163 (OECD TG 201)
0.7 | 1.9 (OECD TG 201)
1.2 |
Micro-organisms EC10/NOEC in mg/l | >=1000 (RA from Cyclobutanate) | >=1000 (OECD TG 209)
| 53( RA from Cyclacet) |
PNECs aquatic in mg/l | 0.0163 | 0.0163 | 0.08 |
*The vapour pressure of Cyclobutanate is somewhat an outlier, which may be due to experimental error because EpiSuite calculates a vapour pressure for Cyclobutanate which is very similar to Cyclabute; RA=Read across
A/C ratio is the ratio between acute and chronic toxicity derived from Cyclaprop information.
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