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EC number: 220-278-9 | CAS number: 2698-41-1
- 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
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Not specified
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- Battery prediction, CASE Ultra, and LeadScope are ouside applicatibility domain, Sci QSAR inside applicatibility domain
- Justification for type of information:
- See enclosed study report and QMRF
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- ECHA Guidance on QSARs R.6
- Principles of method if other than guideline:
- Danish QSAR Database provides a battery of the following three QSAR prediction models for a substance with a valid CAS number– SciQSAR, LeadScope and CASE Ultra
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- Alternative study to in-vivo as the first intention, in accordance with REACH annex VII and the Adverse Outcome Pathway (AOP) for Skin Sensitisation Initiated by Covalent Binding to Proteins (OECD, 2014)
- Specific details on test material used for the study:
- SMILE (2-chlorobenzylidene)malononitrile : Clc1ccccc1C=C(C#N)C#N
SMILE metabolite 1 : OC1C=C(Cl)C(=CC1O)C=C(C#N)C#N
SMILE metabolite 2 : CC1CCC(CC=1)C1(C)CCC(O1)C(C)(C)O
SMILE metabolite 3 : OC1C=CC(Cl)=C(C=C(C#N)C#N)C1O
SMILE metabolite 4 : ClC1C=CC2OC2C=1C=C(C#N)C#N - Details on test animals and environmental conditions:
- Not specified
- Key result
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- QSAR prediction
- Other effects / acceptance of results:
- Not specified
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- Based on one out of three QSAR models incoroporated into Danish QSAR Database (SciQSAR), (2-chlorobenzylidene)malononitrile was predicted as non-sensitiser. The battery prediction from this tool however was inconclusive.
- Executive summary:
Based on one out of three QSAR models incoroporated into Danish QSAR Database (SciQSAR), (2-chlorobenzylidene)malononitrile was predicted as non-sensitiser. The battery prediction from this tool however was inconclusive.
- Endpoint:
- skin sensitisation: in vitro
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442D (In Vitro Skin Sensitisation: ARE-Nrf2 Luciferase Test Method)
- Version / remarks:
- This study is carried out according the OECD Guideline 442D dated February, 04th, 2015, the ECVAM DBALM protocol 155: KeratinoSensTM, C(81)30 OECD Guidelines and the article annex II to article D-523-8 of the French Environment
- Deviations:
- not specified
- GLP compliance:
- yes
- Remarks:
- not mentioned on study reports but on IDEAtest group website www.groupeideatests.com
- Type of study:
- activation of keratinocytes
- Justification for non-LLNA method:
- Alternative study to in-vivo as the first intention, in accordance with REACH annex VII and the Adverse Outcome Pathway (AOP) for Skin Sensitisation Initiated by Covalent Binding to Proteins (OECD, 2014)
- Details on the study design:
- see OECD 442D guidelinae and enclosed study plan
- Positive control results:
- Cinnamaldehyde EC1.5 7.92 and Imax 7.64
- Key result
- Run / experiment:
- other: mean on 2 runs
- Parameter:
- other: IC70 is concentration in μM for which we obtained 70% cell viability
- Value:
- 23.31
- Vehicle controls validity:
- not examined
- Remarks:
- control solvent as negative control
- Negative controls validity:
- valid
- Remarks:
- control solvent
- Positive controls validity:
- valid
- Remarks:
- Cinnamaldehyde Imax is 7.64
- Remarks on result:
- positive indication of skin sensitisation
- Key result
- Run / experiment:
- other: Linear EC1.5 μM and EC1.5 Lin/Log μM
- Parameter:
- other: EC1.5, value representing the concentration for which induction of luciferase activity is above 1.5 threshold was obtained
- Value:
- 2.97
- Vehicle controls validity:
- not examined
- Remarks:
- constrol solvent as negative control
- Negative controls validity:
- valid
- Remarks:
- control solvent
- Positive controls validity:
- valid
- Remarks:
- cinnamaldehyde EC1.5 is 7.92 μM
- Remarks on result:
- positive indication of skin sensitisation
- Other effects / acceptance of results:
- Since all validity criteria are met, study is considered as valid.
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- In both repetition, Imax is higher than 1.5, the EC1.5 is lower than 1000 μM and, at the EC1.5 concentration, viability is higher than 70%.
Under the retained experimental conditions, the test item may be classified as sensitizer. - Executive summary:
In vitro sensitization KeratinoSens™ assay OECD 442D is performed with Keratinocytes based on the signaling pathway Keap1-Nrf2-ARE coupled to the luciferase reporter gene. Under the retained experimental conditions, the test item may be classified as sensitizer.
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Not specified
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- See enclosed QMRF and study report
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- EACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Not specified
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- Alternative study to in-vivo as the first intention, in accordance with REACH annex VII and the Adverse Outcome Pathway (AOP) for Skin Sensitisation Initiated by Covalent Binding to Proteins (OECD, 2014)
- Specific details on test material used for the study:
- SMILE (2-chlorobenzylidene)malononitrile : Clc1ccccc1C=C(C#N)C#N
SMILE metabolite 1 : OC1C=C(Cl)C(=CC1O)C=C(C#N)C#N
SMILE metabolite 2 : CC1CCC(CC=1)C1(C)CCC(O1)C(C)(C)O
SMILE metabolite 3 : OC1C=CC(Cl)=C(C=C(C#N)C#N)C1O
SMILE metabolite 4 : ClC1C=CC2OC2C=1C=C(C#N)C#N - Details on test animals and environmental conditions:
- Not specified
- Positive control results:
- Not required
- Key result
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- QSAR prediction
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- (2-chlorobenzylidene)malononitrile and all its four potential skin metabolites were associated with multiple skin sensitisation alerts including Michael addition, SN2 and Mono-halo arenes. Two of the metabolites were also associated with a GHS category 1B for skin sensitisation. Based on the profiling results, (2-chlorobenzylidene)malononitrile will be classified as skin sensitiser.
- Executive summary:
In a QSAR toolbox prediction, (2-chlorobenzylidene)malononitrile and all its four potential skin metabolites were associated with multiple skin sensitisation alerts including Michael addition, SN2 and Mono-halo arenes. Two of the metabolites were also associated with a GHS category 1B for skin sensitisation. Based on the profiling results, (2-chlorobenzylidene)malononitrile will be classified as skin sensitiser.
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Not specified
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- See enclosed QMRF and study report
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- ECHA Guidance on QSARs R.6
- Principles of method if other than guideline:
- Two decision trees relevant to Skin Sensitisation endpoint incorporated into the Toxtree v2.6.13.
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- Alternative study to in-vivo as the first intention, in accordance with REACH annex VII and the Adverse Outcome Pathway (AOP) for Skin Sensitisation Initiated by Covalent Binding to Proteins (OECD, 2014)
- Specific details on test material used for the study:
- SMILE (2-chlorobenzylidene)malononitrile : Clc1ccccc1C=C(C#N)C#N
SMILE metabolite 1 : OC1C=C(Cl)C(=CC1O)C=C(C#N)C#N
SMILE metabolite 2 : CC1CCC(CC=1)C1(C)CCC(O1)C(C)(C)O
SMILE metabolite 3 : OC1C=CC(Cl)=C(C=C(C#N)C#N)C1O
SMILE metabolite 4 : ClC1C=CC2OC2C=1C=C(C#N)C#N - Details on test animals and environmental conditions:
- Not specified
- Key result
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- QSAR prediction
- Other effects / acceptance of results:
- Not specified
- Cellular proliferation data / Observations:
- Not specified
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- Based on the triggered structural alerts for protein binding and skin sensitisation using Toxtree v2.6.13, (2-chlorobenzylidene) malononitrile and all its four potential skin metabolites were classified as skin sensitisers.
- Executive summary:
In a QSAR Toxtree prediction,based on the triggered structural alerts for protein binding and skin sensitisation using Toxtree v2.6.13, (2-chlorobenzylidene) malononitrile and all its four potential skin metabolites were classified as skin sensitisers.
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Not specified
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- low reliability indicating that one or multiple criteria considered with this tool to evaluate the reliability strength were not fulfilled
- Justification for type of information:
- See enclosed QMRF and study report
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- ECHA Guidance on QSARs R.6
- Principles of method if other than guideline:
- Skin Sensitization model (CAESAR) 2.1.6 incorporated into VEGA 1.1.4.
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- Alternative study to in-vivo as the first intention, in accordance with REACH annex VII and the Adverse Outcome Pathway (AOP) for Skin Sensitisation Initiated by Covalent Binding to Proteins (OECD, 2014)
- Specific details on test material used for the study:
- SMILE (2-chlorobenzylidene)malononitrile : Clc1ccccc1C=C(C#N)C#N
SMILE metabolite 1 : OC1C=C(Cl)C(=CC1O)C=C(C#N)C#N
SMILE metabolite 2 : CC1CCC(CC=1)C1(C)CCC(O1)C(C)(C)O
SMILE metabolite 3 : OC1C=CC(Cl)=C(C=C(C#N)C#N)C1O
SMILE metabolite 4 : ClC1C=CC2OC2C=1C=C(C#N)C#N - Details on test animals and environmental conditions:
- Not specified
- Positive control results:
- Not required
- Key result
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- QSAR prediction
- Other effects / acceptance of results:
- Not specified
- Interpretation of results:
- Category 1 (skin sensitising) based on GHS criteria
- Conclusions:
- QSAR predictions from VEGA 1.1.4 suggests that (2-chlorobenzylidene)malononitrile and its four potential skin metabolites are skin sensitisers. However, the reliability strength in results was low for all of them.
- Executive summary:
QSAR predictions from VEGA 1.1.4 suggests that (2-chlorobenzylidene)malononitrile and its four potential skin metabolites are skin sensitisers. However, the reliability strength in results was low for all of them.
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available (further information necessary)
Justification for classification or non-classification
Few cases of "reactive airways dysfunction syndrome" (RADS) are reported in litterature, neverthelessconfirmation is not in line with the one recommended by ecetoc (WR 33 report, 2016) for distinguishing skin sensitizers from respiratory ones. Therefore, based on this classification methodology, no classification is retained.
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