Registration Dossier
Registration Dossier
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 255-424-0 | CAS number: 41519-23-7
- 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

Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- Qualifier:
- according to guideline
- Guideline:
- other: ECVAM (2014), DB-ALM protocol 154: Direct peptide reactivity assay (DPRA) for skin sensitization testing
- Principles of method if other than guideline:
- Although the in vitro test was not carried out in a registered GLP laboratory, the Givaudan in vitro Technologies laboratory based at it's Dubendorf site in Switzerland performs all in vitro studies within the "spirit" of GLP. In addition this Givaudan laboratory at Dubendorf devised the KeratinoSens testing protocol and instigated the assay acceptance with ECHA and the OECD. The Givaudan laboratory at Dubendorf also was a member of the DPRA acceptance testing program of laboratories and has over 4 years experience with both the KeratinoSens and DPRA assays.
- GLP compliance:
- no
- Remarks:
- Conducted within the "spirit" of GLP (See Principles of method if other than guideline)
- Type of study:
- other: Direct peptide reactivity assay (DPRA)
Test material
- Reference substance name:
- (Z)-hex-3-enyl isobutyrate
- EC Number:
- 255-424-0
- EC Name:
- (Z)-hex-3-enyl isobutyrate
- Cas Number:
- 41519-23-7
- Molecular formula:
- C10H18O2
- IUPAC Name:
- (Z)-hex-3-enyl isobutyrate
Constituent 1
- Specific details on test material used for the study:
- Trivial name : Hexenyl-3-Cis Isobutyrate
Expiration date : 03.03.2016
Batch number : Ve00318809
Physical form : Liquid
In chemico test system
- Details on the study design:
- The Direct peptide reactivity Assay (DPRA) is an in chemico test to determine the reactivity of test a substance towards peptides.
This assay has been validated for a broad range of low-molecular weight chemicals and it was found to detect reactive skin sensitizers from a broad range of so called applicability domains, i.e. chemicals reacting with proteins by different mechanisms. It was validated by ECVAM and proposed to be used as part of an integrated approach for testing and assessment (IATA).
The test substance HEXENYL-3-CIS-ISOBUTYRATE was dissolved in acetonitrile and mixed with a Cysteine- and a Lysine-containing peptide according to the standard operating procedure of the DPRA. One study with three replicates was conducted. After 24 h incubation time, peptide depletion induced by HEXENYL-3-CIS-ISOBUTYRATE was determined by HPLC-UV.
Test System(s):
The Lys-peptide Ac-RFAAKAA is incubated at a final concentration of 0.5 mM in an ammonium acetate buffer at pH 10.5 in presence of a final level of 25% acetonitrile and in presence of a 50-fold excess of the test substance (25 mM) dissolved in acetonitrile.
The Cys-peptide Ac-RFAACAA is incubated at a final concentration of 0.5 mM in phosphate buffer at pH 7.5 in presence of a final level of 25% acetonitrile and in presence of a 10-fold excess of the test substance (5 mM) dissolved in acetonitrile.
Endpoint & Endpoint Detection:
24 h after start of the incubation the remaining peptide is quantified with HPLC-UV.
Endpoint Value:
The endpoint is expressed as % peptide depletion.
Positive control
In each test Cinnamic aldehyde is included as positive control.
Prediction Model
Based on the average peptide depletion values for both the Cysteine and the Lysine peptide, a reactivity class is attributed to the substances. Average depletion below 6.38% indicates minimal reactivity, substances in this class are predicted as non-sensitizers by the DPRA.
The study protocol was validated with the proficiency chemicals prescribed in the OECD test guideline 442C. The results of the testing on the proficiency chemicals at the test facility is described in Test report RCR 153’453, ‘Direct peptide reactivity assay (DPRA) for skin sensitization testing: Proficiency testing at the Givaudan testing facility’.
Results and discussion
In vitro / in chemico
Resultsopen allclose all
- Parameter:
- other: Cys-peptide depletion
- Value:
- 32.7
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Parameter:
- other: Lyspeptide depletion
- Value:
- 0.8
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Parameter:
- other: Average peptide depletion
- Value:
- 16.7
- Vehicle controls validity:
- valid
- Positive controls validity:
- valid
- Other effects / acceptance of results:
- Acceptance criteria: The standard deviation for Cys-peptide depletion should be < 14.9% and for Lys-peptide depletion < 11.6%. These criteria were fulfilled (1.7% and 0.5% SD, respectively).
The co-elution controls indicated no co-elution with an UV-absorbing component.
Any other information on results incl. tables
When using HPLC-UV analysis only, HEXENYL-3-CIS-ISOBUTYRATE led to 32.7% depletion of the Cys-peptide. It was therefore considered reactive and classified into the LOW reactivity class according to the classical DPRA prediction model.
When samples were analysed with high resolution LC-MS, the same amount of peptide depletion was observed. However, no direct adduct was formed in samples with the test chemical. At the same time the test chemical triggered significantly enhanced peptide dimerization, and the observed peptide depletion can be attributed to peptide oxidation rather than adduct formation. Thus, based on this more sophisticated and detailed analysis the test chemical is not directly peptide reactive and the assay does not indicate sensitization potential for Hexenyl-3-cis-isobutyrate.
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- When using HPLC-UV analysis only, HEXENYL-3-CIS-ISOBUTYRATE led to 32.7% depletion of the Cys-peptide. It was therefore considered reactive and classified into the LOW reactivity class according to the classical DPRA prediction model.
When samples were analysed with high resolution LC-MS, the same amount of peptide depletion was observed. However, no direct adduct was formed in samples with the test chemical. At the same time the test chemical triggered significantly enhanced peptide dimerization, and the observed peptide depletion can be attributed to peptide oxidation rather than adduct formation. Thus, based on this more sophisticated and detailed analysis the test chemical is not directly peptide reactive and the assay does not indicate sensitization potential for Hexenyl-3-cis-isobutyrate. - Executive summary:
When using HPLC-UV analysis only, HEXENYL-3-CIS-ISOBUTYRATE led to 32.7% depletion of the Cys-peptide. It was therefore considered reactive and classified into the LOW reactivity class according to the classical DPRA prediction model.
When samples were analysed with high resolution LC-MS, the same amount of peptide depletion was observed. However, no direct adduct was formed in samples with the test chemical. At the same time the test chemical triggered significantly enhanced peptide dimerization, and the observed peptide depletion can be attributed to peptide oxidation rather than adduct formation. Thus, based on this more sophisticated and detailed analysis the test chemical is not directly peptide reactive and the assay does not indicate sensitization potential for Hexenyl-3-cis-isobutyrate.
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.

EU Privacy Disclaimer
This website uses cookies to ensure you get the best experience on our websites.