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EC number: 219-440-1 | CAS number: 2437-25-4
- 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
Skin sensitisation:
The skin sensitization potential of Dodecanenitrile (CAS No: 2437-25-4) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance Dodecanenitrile (CAS No: 2437-25-4) was estimated to be not sensitizing to the skin of Dunkin-Hartley White guinea pigs. Based on the estimated result Dodecanenitrile (CAS No: 2437-25-4) failed to induce skin sensitisation effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): Dodecanenitrile
- Molecular formula: C12H23N
- Molecular weight: 181.321 g/mole
- Smiles notation: C(CCCCCC)CCCCC#N
- InChl: 1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
- Substance type: Organic
- Physical state: colourless liquid - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- 72 hours
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 10
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Key result
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- No skin sensitization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The substance Dodecanenitrile (CAS No: 2437-25-4) was estimated to be not sensitizing to the skin of Dunkin-Hartley White guinea pigs. Based on the estimated result Dodecanenitrile (CAS No: 2437-25-4) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of Dodecanenitrile (CAS No: 2437-25-4) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance Dodecanenitrile (CAS No: 2437-25-4) was estimated to be not sensitizing to the skin of Dunkin-Hartley White guinea pigs. Based on the estimated result Dodecanenitrile (CAS No: 2437-25-4) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and "p" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Nitrile by Organic Functional
groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Nitrile by Organic Functional
groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acetylenic Carbon [#C] AND
Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon
[-CH3] AND Cyano, aliphatic attach [-C#N] by Organic functional groups
(US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Nitrile by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) ester group OR
Acylation >> Acylation involving an activated (glucuronidated) ester
group >> Arenecarboxylic Acid Esters OR Acylation >> Ester aminolysis OR
Acylation >> Ester aminolysis >> Amides OR AN2 OR AN2 >> Michael
addition to activated double bonds OR AN2 >> Michael addition to
activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related
Compounds OR AN2 >> Michael addition to alpha, beta-unsaturated acids
and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids
and esters >> alpha,beta-Unsaturated Carboxylic Acids and Esters OR AN2
>> Michael type addition to activated double bond of pyrimidine bases OR
AN2 >> Michael type addition to activated double bond of pyrimidine
bases >> Pyrimidines and Purines OR AN2 >> Schiff base formation with
carbonyl group of pyrimidine and purine bases OR AN2 >> Schiff base
formation with carbonyl group of pyrimidine and purine bases >>
Pyrimidines and Purines OR Michael addition OR Michael addition >>
Michael addition on conjugated systems with electron withdrawing group
OR Michael addition >> Michael addition on conjugated systems with
electron withdrawing group >> Cyanoalkenes OR SN2 OR SN2 >>
Cyanoalkylation of proteins via the nucleophilic substitution at
sp3-carbon atom of cyanohydrins OR SN2 >> Cyanoalkylation of proteins
via the nucleophilic substitution at sp3-carbon atom of cyanohydrins >>
Cyanohydrins OR SN2 >> Nucleophilic substitution on benzilyc carbon atom
OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >>
alpha-Activated benzyls OR SN2 >> Thiocyanate formation via the
nucleophilic-type substitution at the disulfide bond of proteins and
enzymes OR SN2 >> Thiocyanate formation via the nucleophilic-type
substitution at the disulfide bond of proteins and enzymes >>
Cyanohydrins by Protein binding by OASIS v1.4
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Nitrile by Organic functional
groups, Norbert Haider (checkmol)
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Carboxylic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Nitrile by Organic Functional
groups (nested)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Alkyl arenes OR Alkyl halide by
Organic Functional groups (nested)
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.305
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.62
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Various studieshas been investigated for the test chemicalDodecanenitrile (CAS No: 2437-25-4) to observe the potential for skin sensitisation to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemical Dodecanenitrile (CAS No: 2437-25-4) and its closest read across substance using log Pow as the primary descriptor 2,2'-Azobis(isobutyronitrile) (CAS No: 78 -67 -1) and 2,2'-Azobis(2 -methylbutyronitrile) (CAS No: 13472 -08 -7). The predicted data using the OECD QSAR toolbox and Danish QSAR database has also been compared with the experimental data and summarized as below;
The skin sensitization potential of Dodecanenitrile (CAS No: 2437-25-4) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance Dodecanenitrile (CAS No: 2437-25-4) was estimated to be not sensitizing to the skin of Dunkin-Hartley White guinea pigs. Based on the estimated result Dodecanenitrile (CAS No: 2437-25-4) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
According to Danish QSAR database, the skin sensitization effects were estimated by using four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra for Dodecanenitrile (CAS No: 2437-25-4)(CAS No: 98 -97 -5). Based on estimation, no skin sensitization reactions were observed in guinea pigs and humans. Therefore, Dodecanenitrile (CAS No: 2437-25-4) was considered to be not sensitizing.
The OECD SIDS -United Nations Environmental Programme (UNEP, 1999) reported The Guinea pig maximisation test on Dunkin-Hartley guinea pigs for readacross substance 2,2'-Azobis(isobutyronitrile)(CAS No: 78-67-1) in accordance with OECD Guideline No. 406 and EC Guideline 92/69/E.E.C., B6. In the induction, each guinea pigs received 0.1 % in paraffin oil or the vehicle was injected intradermaly in the dorsal region between the shoulders on day 1. On day 7, the same region received a topical application of sodium lauryl sulfate in vaseline in order to induce local irritation. On day 8, topical application of undiluted substance (500 mg) or the vehicle to this same site was performed with an occlusive dressing for 48 hours. Animals were challenged after rest period of 12 days, by a topical application of undiluted substance (500 mg) and the vehicle to the right and the left flank, respectively. This application was held for 24 hours with an occlusive, hypoallergenic dressing. Skin reaction was evaluated approximately 24 and 48 hours after challenge application. Since none of the treated guinea pigs showed any sign of skin sensitization reaction, the chemical2,2'-Azobis(isobutyronitrile)(CAS No: 78-67-1) wasconsidered to be not sensitizing to theskin of on Dunkin-Hartley guinea pigs.
The above results were further supported by the Dermal Sensitization test for the readacross substance 2,2'-Azobis(2-methylbutyronitrile) (CAS No: 13472-08-7) on Duncan Hartley guinea pigs performed by U. S. Environmental Protection Agency (EPA) Office of Pollution Prevention and Toxics (OPPT) Risk Assessment Division (RAD) ;2002.The induction phase for sensitization consisted of a series of 4 sacral intradermal injections of 0.1 mL of a 1.0%2,2'-Azobis(2-methylbutyronitrile)suspension in dimethyl phthalate (DMP), 1 each week. After a 13-day rest period, the test guinea pigs were challenged for sensitization by applying and lightly rubbing in 0.05 mL of an 80% and an 8% suspension of the test substance in DMP on shaved intact shoulder skin. At the same time 10 unexposed guinea pigs (controls) of the same age received identical topical application. Reactions were observed at 24 and 48 hours.None of the test guinea pigs showed a sensitization response. Hence the chemical 2,2'-Azobis(2-methylbutyronitrile) (CAS No: 13472-08-7) wasconsidered to be not sensitizing to theskin of Duncan Hartley guinea pigs.
Thus on the basis of available data for thetarget chemical Dodecanenitrile (CAS No: 2437-25-4) and its closest read across substance using log Pow as the primary descriptor 2,2'-Azobis(isobutyronitrile)(CAS No: 78-67-1) and 2,2'-Azobis(2-methylbutyronitrile) (CAS No: 13472-08-7),it can be concluded thatchemical Dodecanenitrile (CAS No: 2437-25-4) is unable to cause skin sensitization and considered as non skin sensitizer.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance Dodecanenitrile (CAS No: 2437-25-4) and its closest read across substance using log Pow as the primary descriptor 2,2'-Azobis(isobutyronitrile) (CAS No: 78-67-1) and 2,2'-Azobis(2-methylbutyronitrile) (CAS No: 13472-08-7) were observed in various studies. From the results obtained from these studies it is concluded that the chemical Dodecanenitrile (CAS No: 2437-25-4) is not likely to cause skin sensitization and hence can be classified as non skin sensitizer.
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