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EC number: 248-907-2 | CAS number: 28219-60-5
- 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
Available studies on 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol indicates that it is not irritating to skin, but has an irritating effect on eyes.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vitro / ex vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: data from OECD QSAR toolbox v 3.4
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v 3.4
- GLP compliance:
- not specified
- Species:
- other: reconstituted human epidermis
- Strain:
- other: not applicable
- Type of coverage:
- not specified
- Preparation of test site:
- not specified
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 10 µl of the test material
- Duration of treatment / exposure:
- 15 minutes
- Observation period:
- no data
- Number of animals:
- The test was conducted In Vitro.
- Details on study design:
- The test was conducted In Vitro.
- Irritation / corrosion parameter:
- other: overall irritation score
- Run / experiment:
- 15 min
- Value:
- 0
- Vehicle controls validity:
- not specified
- Negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other:
- Remarks:
- Basis: mean. Time point: 15 minutes. Remarks: not irritating . (migrated information)
- Interpretation of results:
- not irritating
- Conclusions:
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be not irritating when tested in an in vitro model- Executive summary:
The skin irritation potential of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using OECD QSAR toolbox version 3.4
Reconstituted human epidermis was used to assess the irritation potential.
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be not irritating when tested in an in vitro model.
Reference
Estimation
method: Takes mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" or "d" )
and "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and "m" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alcohol AND Alkane, branched
with tertiary carbon AND Alkene AND Allyl AND Cycloalkene AND Terpenes
by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol AND Hydroxy compound by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Hydroxy,
aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Tertiary
Carbon by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon AND Allyl AND Cycloalkene AND Overlapping groups AND Terpenes by
Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr OR Group 12 - Trans.Metals Zn,Cd,Hg OR Group 15 -
Nitrogen N OR Group 16 - Sulfur S OR Group 17 - Halogens Cl OR Group 17
- Halogens F OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Hydroxy,
aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Tertiary
Carbon by Organic functional groups (US EPA)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as 2-Oxyalkyl-1,2-ethanediol deriv.
[HOCH2CH(OH)CO] OR Alcohol, olefinic attach [-OH] OR Aldehyde, aliphatic
attach [-CHO] OR Aliphatic 1,2,3-triol [-C(COH)(COH)C-OH] OR Aliphatic
Carbon [C] OR Beta-hydroxy-carbonyl compound [CC(=O)C-OH] OR Carbonyl,
aliphatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR
Cyclic ester OR Cyclic esters, olefinic type OR Dihydroxy-aceton
derivative [HOCC(=O)CO-] OR Dihydroxy-aceton derivative [HOCC(=O)COH] OR
Ester, aliphatic attach [-C(=O)O] OR Ether-alcohols [-OC(COH)CO-] OR
Fused Aliphatic ring unit OR Ketone in a ring, olefinic aromatic attach
OR Miscellaneous sulfide (=S) or oxide (=O) OR Multi alcohol OR
Olefinic carbon [=CH2] OR Oxycarbonyl compound [CCCOC-O-] OR Oxycarbonyl
compound [-OCCOC-O] OR Oxygen, aliphatic attach [-O-] by Organic
functional groups (US EPA)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Valproic acid (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.17
Domain
logical expression index: "m"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.8
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vitro / ex vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: data from OECD QSAR toolbox V 3.4
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- Prediction was doneusing OECD QSAR toolbox v 3.4
- GLP compliance:
- not specified
- Species:
- other: Reconstituted Human Corneal model
- Strain:
- not specified
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 30 µl
- Duration of treatment / exposure:
- 10 minutes
- Observation period (in vivo):
- no data
- Number of animals or in vitro replicates:
- Test was carried out in vitro.
- Details on study design:
- Test was carried out in vitro.
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- other: 10 minutes
- Remarks on result:
- other: irritating
- Interpretation of results:
- irritating
- Conclusions:
- The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be irritating when tested in an in vitro model.
- Executive summary:
The ocular irritation potential of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using OECD QSAR toolbox version 3.4
Reconstituted Human Corneal model was used to assess the irritation potential.
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be irritating when tested in an in vitro model.
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alcohol AND Alkane, branched
with tertiary carbon AND Alkene AND Allyl AND Cycloalkene AND Terpenes
by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alcohol AND Hydroxy compound by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Hydroxy,
aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Tertiary
Carbon by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon AND Allyl AND Cycloalkene AND Overlapping groups AND Terpenes by
Organic Functional groups (nested)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Aqueous
Solubility < 0.000005 g/L OR (!Undefined)Group All Aqueous Solubility <
0.00002 g/L OR (!Undefined)Group All log Kow < -3.1 OR (!Undefined)Group
All log Kow > 9 OR (!Undefined)Group All Melting Point > 200 C OR
(!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group
CNHal Lipid Solubility < 400 g/kg OR Exclusion rules not met OR Group
All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous Solubility <
0.00002 g/L OR Group All log Kow < -3.1 OR Group All log Kow > 9 OR
Group All Melting Point > 200 C OR Group All Molecular Weight > 650
g/mol OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Aqueous
Solubility < 0.0005 g/L OR Group C Melting Point > 55 C OR Group C
Molecular Weight > 380 g/mol OR Group CHal Melting Point > 65 C OR Group
CHal Molecular Weight > 280 g/mol OR Group CHal Molecular Weight > 370
g/mol OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5
OR Group CN Molecular Weight > 290 g/mol OR Group CNHal Aqueous
Solubility < 0.004 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR
Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR
Group CNS log Kow < -2 OR Group CNS Melting Point > 200 C OR Group CNS
Melting Point > 50 C by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Ethionine (Hepatotoxicity) Alert
OR Ethyleneglycol alkylethers (Hemolytic anemia) Rank A OR Halobenzenes
(Hepatotoxicity) Rank A OR Halobenzenes (Renal toxicity) Rank A OR
Thiocarbamates/Sulfides (Hepatotoxicity) No rank OR Valproic acid
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.205
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.93
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
The skin irritation potential of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using OECD QSAR toolbox version 3.4
Reconstituted human epidermis was used to assess the irritation potential.
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be not irritating when tested in an in vitro model.
Based on the QSAR prediction done using the Danish (Q)SAR Database, the skin irritation was estimated to be not irritating on rabbits for 2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)but-2-en-1-ol .Thus it can be concluded that the substance 2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)but-2-en-1-ol has no skin irritation effects and based on the CLP criteria for classification it can be classified as non irritant to skin irritation effects.
A skin irritation study of 2-Buten-1-ol, 2-methyl-4-(2, 2, 3-trimethyl-3-cyclopenten-1-yl) was performed (Safety data sheet-TAKASAGO-Revision No: 1, Revision Date: 27 May 2015) in guinea pigs to observe its irritation efficacy. The test sample was applied at concentration of 0.5% in petrolatum under 48 hours closed patch. Since no known skin reactions were noted, the test chemical 2-Buten-1-ol, 2-methyl-4-(2, 2, 3-trimethyl-3-cyclopenten-1-yl) reported to be non irritant in guinea pigs.
A skin irritation study was performed in 30 volunteers for similar substance 98-55-5 (Contact Dermatitis: 51: 1–4, 2004). The observation period for the study was 72 hours.A 0.2 ml sample of neat alpha-terpineol was applied to a 25 mm Hill Top Chambers containing a Webril pad which was then applied to the skin of the upper outer arm of 30 volunteers for up to 4 hours. alpha-Terpineol was applied progressively from 15 and 30 minutes through 1, 2, 3, and 4 hours. Each progressive application (0.2 ml sample of neat alpha-terpineol was placed on a new skin site. Sodium dodecyl sulfate (SDS) at 20% was the positive control. The reactions were assessed at 24, 48, and 72 h after patch removal. When reactions were greater than or similar to SDS reactions, alpha-terpineol was determined to be irritant and when reactions were less than the SDS reactions the alpha- terpineol was non-irritant. No known skin reactions were observed. Hence the test chemical alpha-Terpineol can be concluded as non irritant on skin of 30 volunteers.
A skin irritation study was performed in human subjects for another similar substance 115 -71 -9 (Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Pages 991-992) to determine its irritation potential. The test sample was applied at concentration of 20% in petrolatum for 48 hours closed patch and observations were made. Since no known skin reactions were observed, the test chemical alpha-Santalol was evaluated to be not irritating on human subjects.
Another skin irritation study was performed on similar substance115 -71 -9 (Food and Cosmetics Toxicology Volume 12, Issues 7–8, December 1974, Pages 991-992) in rabbit to determine its irritation potential. The test sample was applied in full strength to intact or abraded rabbit skin for 24 hour under occlusion. Since no known skin reactions were observed, the test chemical alpha-Santalol was determined to be not irritating on rabbit skin.
Based on the available information for the target chemical as well as it various read across substances, and applying the weight of evidence approach; the test substance,2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was considered to be not irritating to skin.
Eye Irritation:
The ocular irritation potential of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using OECD QSAR toolbox version 3.4
Reconstituted Human Corneal model was used to assess the irritation potential.
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be irritating when tested in an in vitro model.
An eye irritation study in rabbits was performed (Material Safety Data Sheet, INTERNATIONAL FLAVORS & FRAGRANCES, 02/14/2011) to assess the irritation potential. Undiluted test sample was instilled into rabbit eyes. Effects were observed.2-Methyl-4-(2, 2, 3-trimethyl-3-cyclopenten-1-yl)but-2-en-1-ol was considered to be moderately irritating to rabbit eyes.
An eye irritation study in rabbits was performed (Safety data sheet, Kao Specialties Americas LLC, effective date- 03-30-2015) in accordance with Draize test. Undiluted test sample was instilled into rabbit eyes. Washing of the eyes was performed for some rabbits (number unspecified). Reactions were scored according to the Draize test.MAS score for washed and unwashed eyes were 10.0 and 19.8 respectively. Based on the MAS score, 2-Methyl-4-(2, 2 , 3-trimethyl-3-cyclopenten-1-yl)but-2-en-1-ol was considered to be irritating to rabbit eyes.
An eye irritation study was carried out on similar substance 515-69-5 (Food and Chemical Toxicology 46 (2008) S72–S76 and International Journal of Toxicology, 18 (Suppl. 3), 33–40, 1999) to assess the irritation potency.
Undiluted α-bisabolol was instilled into conjunctival sac of 3 rabbits. The eyes remained unwashed. Reactions were read at 1, 24, and 48 h readings. Well-defined conjunctival redness was noted in all rabbits at all the readings. Increased discharge was noted in all animals at the 1 h reading; the reaction cleared in two rabbits and was reduced to a ‘‘slight increase” in one rabbit at the 24 h reading, and was not noted in any rabbit at subsequent observations. No changes were noted in the cornea or iris at any observation. No effects were noted in the 72 hour reading.
Based on these observations, it was concluded that α-bisabolol was mildly irritating to rabbit eyes.
An eye irritation study in rabbits was performed on another similar substance 8000-41-7 (Food and Chemical Toxicology 46 (2008) S275–S279) in accordance with Draize test. The test was conducted in three healthy albino rabbits using 12.5% terpineol. A 0.1 ml sample of 12.5% terpineol in Specially Denatured Alcohol (SDA) 39 °C was instilled into the right eye of each animal, while the left eye served as an untreated control. Reactions were observed every 24 h for four days and on the seventh day. Intense conjunctival irritation involving chemosis and discharge occurred. No corneal opacity or iris congestion was observed. All eyes were normal on day 7. Based on these observations, 12.5% terpineol was considered to be moderately irritating to rabbit eyes.
An eye irritation study in rabbits was performed on the similar substance 8000-41-7 (8EHQ-11-18270, Submitted to EPA on 25 February, 2011) in accordance with OECD 405. The test was conducted in rabbit (New Zealand White). The test substance, terpineol was instilled pure into the eye of three rabbits at the dose level of 0.1 ml. At the conjunctivae level, a moderate redness was noted 24 hours after the test substance instillation and was totally reversible between the 6thand 7thday of the test, associated with a moderate chemosis, noted 1 hour after the test substance instillation and totally reversible between the 5th and the 6th day of the test. At the corneal level, a moderate opacity was registered 24 hours after the test substance instillation and was totally reversible between the 3rd and the 6th day of the test. The ocular reactions observed during the study have been moderate, and totally reversible in the three animals. Based on the results obtained in the experimental conditions, it was concluded that terpineol was irritating to rabbit eyes.
Based on the available information for the target chemical as well as it various read across substances, and applying the weight of evidence approach; the test substance,2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was considered to be an eye irritant.
Justification for selection of skin irritation / corrosion endpoint:
The skin irritation potential of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using OECD QSAR toolbox version 3.4
Reconstituted human epidermis was used to assess the irritation potential.
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be not irritating when tested in an in vitro model.
Justification for selection of eye irritation endpoint:
The ocular irritation potential of 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated using OECD QSAR toolbox version 3.4
Reconstituted Human Corneal model was used to assess the irritation potential.
The substance, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol was estimated to be irritating when tested in an in vitro model.
Effects on eye irritation: irritating
Justification for classification or non-classification
Available studies on 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol indicates that it is not irritating to skin, but has an irritating effect on eyes and can be classified under Eye irritation Category 2 as per the CLP criteria.
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.