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EC number: 203-908-7 | CAS number: 111-79-5
- 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
Skin irritation:
The dermal irritation potential of Methyl non-2-enoate (CAS No: 111-79-5) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Methyl non-2-enoate (CAS No: 111-79-5) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result Methyl non-2-enoate (CAS No: 111-79-5) can be considered to be not irritating to skin and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Eye irritation:
The ocular irritation potential of Methyl non-2-enoate (CAS No: 111-79-5) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Methyl non-2-enoate (CAS No: 111-79-5) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result Methyl non-2-enoate (CAS No: 111-79-5) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data is from peer reviewed document
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Skin irritation study of Methyl nonylenate (CAS No: 111-79-5) was performed on human subjects to examine the adverse skin effects caused by the chemical under occlusive condition.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Pyrazine-2-carboxylic acid
- Molecular formula: C5H4N2O2
- Molecular weight: 124.099 g/mol
- Substance type: organic
- Physical state: solid
- Smiles: c1ncc(C(=O)O)nc1
- InChI: 1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9) - Species:
- human
- Strain:
- other: not applicable
- Details on test animals or test system and environmental conditions:
- No Data Available
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- other: petrolatum
- Controls:
- not specified
- Amount / concentration applied:
- 20% in petrolatum
- Duration of treatment / exposure:
- 48hr
- Observation period:
- 48hr
- Number of animals:
- 25 volunteers
- Details on study design:
- No Data Available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 48 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No known signs of skin irritation were observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The test material Methyl nonylenate (CAS No: 111-79-5) was considered to be not irritating to the human skin.
- Executive summary:
Skin irritation study of Methyl nonylenate (CAS No: 111-79-5) was performed on human subjects to examine the adverse skin effects caused by the chemical under occlusive condition.
About 20% of Methyl nonylenate in petrolatum was applied to the skin of each subject for 48 hours and later observed for skin reactions.
No known signs of skin irritation were observed. Hence the chemicalMethyl nonylenate (CAS No: 111-79-5)was considered to be not irritating to the human skin.
Reference
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- 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 3.3 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 3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- Substance type: Organic
- Physical state: Liquid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- 7 days
- Observation period (in vivo):
- 7 days
- Duration of post- treatment incubation (in vitro):
- No data available
- Number of animals or in vitro replicates:
- No data available
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 7 d
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No irritation was observed in treated animals.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The substance Methyl non-2-enoate (CAS No: 111-79-5)was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result Methyl non-2-enoate (CAS No: 111-79-5)can be considered to be not irritating to eye.
- Executive summary:
The ocular irritation potential of Methyl non-2-enoate (CAS No: 111-79-5)was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Methyl non-2-enoate (CAS No: 111-79-5)was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result Methyl non-2-enoate (CAS No: 111-79-5)can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and "q" )
and "r" )
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Esters (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes-Michael addition AND Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by
DNA binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as High reactive AND High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds by DPRA
Cysteine peptide depletion
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Michael Addition AND Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group AND Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> alpha,beta-Carbonyl compounds
with polarized double bonds by Protein binding by OASIS v1.3
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes
>> Polarised alkene - esters by Protein binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Michael addition AND Michael
addition >> Polarised Alkenes-Michael addition AND Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters by
DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation
OR Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems OR Michael addition >> P450 Mediated Activation of Heterocyclic
Ring Systems >> Thiophenes-Michael addition OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Methylenedioxyphenyl OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated aldehydes OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated amides OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
OR No alert found OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >>
Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium
Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1
>> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion
formation >> Primary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Tertiary (unsaturated) heterocyclic amine OR SN2 OR
SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting
Epoxides and related >> Epoxides OR SN2 >> P450 Mediated Epoxidation OR
SN2 >> P450 Mediated Epoxidation >> Coumarins OR SN2 >> P450 Mediated
Epoxidation >> Thiophenes-SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2
>> SN2 at an sp3 Carbon atom >> Aliphatic halides OR SN2 >> SN2 at an
sp3 Carbon atom >> Phosphonic esters OR SN2 >> SN2 at an sp3 Carbon atom
>> Sulfonates by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, non cyclic structure
by Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 OR Non
binder, without OH or NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Michael Addition AND Michael
Addition >> Michael addition on conjugated systems with electron
withdrawing group AND Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> alpha,beta-Carbonyl compounds
with polarized double bonds by Protein binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Anhydrides (sulphur analogues of
anhydrides) OR Acylation >> Direct acylation involving a leaving group
>> Carbamates OR Michael Addition >> Michael addition on conjugated
systems with electron withdrawing group >> Cyanoalkenes OR No alert
found OR Nucleophilic addition OR Nucleophilic addition >> Addition to
carbon-hetero double bonds OR Nucleophilic addition >> Addition to
carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> SN2 Reaction at a
sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated
alkyl esters and thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Class 3 (unspecific reactivity)
by Acute aquatic toxicity classification by Verhaar (Modified) ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Carbonic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alcohol OR Dialkylether OR
Enolether OR Ether OR Hydroxy compound OR Primary alcohol OR Secondary
alcohol by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "q"
Similarity
boundary:Target:
CCCCCCC=CC(=O)OC
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Similarity
boundary:Target:
CCCCCCC=CC(=O)OC
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.75
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.64
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Additional information
Skin irritation
Various studieshas been investigated for the test chemicalMethyl non-2-enoate (CAS No: 111-79-5)to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits and humans for target chemicalMethyl non-2-enoate (CAS No: 111-79-5) and its structurally similar read across substances2-Nonynoic acid methyl ester (CAS No: 111-80-8) and Ethyl caprylate (CAS No: 106-32-1).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The D. L. J. Opdyke (1979) carried out skin irritation study of Methyl nonylenate (CAS No: 111-79-5) on human subjects and rabbits to examine the adverse skin effects caused by the chemical under occlusive condition as follows;.
In human test,about 20% ofMethyl nonylenate in petrolatum was applied to the skin of each subject for 48 hours and later observed for skin reactions.No known signs of skin irritation were observed. Hence the chemicalMethyl nonylenate (CAS No: 111-79-5)was considered to be not irritating to the human skin.
The skin irritation study of rabbits was conducted on intact and abraded skin under occlusive condition.Each rabbit received 100% of chemical for 24 hours exposure period and later observed for skin reactions.
No known signs of skin irritation were observed on humans while moderate skin irritation was observed in rabbits study. Hence Methyl nonylenate (CAS No: 111-79-5)was considered to be not irritating to the human skinwhile it was consideredto bemoderately irritating to theintact and abraded skin of rabbits.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemicalMethyl nonylenate (CAS No: 111-79-5) .The chemical Methyl nonylenate (CAS No: 111-79-5) is estimated to be not irritating to skin of New Zealand White rabbits.
Another skin irritation studies were conducted by D. L. J. Opdyke on twostructurally similar read across substances2-Nonynoic acid methyl ester (CAS No: 111-80-8) and Ethyl caprylate (CAS No: 106-32-1) in the year 1975 and 1976 respectively which seems to support the negative result obtained for the target chemical Methyl nonylenate (CAS No: 111-79-5) as follows;
In case of Methyl octine carbonate (CAS No: 111-80-8) the intact and abraded skin of rabbits received 100% of chemical for 24 hours exposure period under occlusive condition and later observed for skin reactions.No known signs of skin irritation were observed.
Skin irritation study of Ethyl caprylate (CAS No: 106-32-1) was conducted on two different panels of human subjects to observe its irritation efficacy under occlusive condition.In this study, 2% ofEthyl caprylate in petrolatum was applied on skin of each subject under 48 hours closed patch condition and observed for skin lesions.None of the subject showed any skin reactions.
Since the chemicals did not induce any cutaneous reactions, the chemicalMethyl octine carbonate (CAS No: 111-80-8) and Ethyl caprylate (CAS No: 106-32-1)was considered to be not irritating.
Thus on the basis of available data for thetarget chemicalMethyl non-2-enoate (CAS No: 111-79-5) and its structurally similar read across substances2-Nonynoic acid methyl ester (CAS No: 111-80-8) and Ethyl caprylate (CAS No: 106-32-1),it can be concluded thatchemical Methyl non-2-enoate (CAS No: 111-79-5) is unable to cause skin irritation and considered as not irritating.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation:
In different studies,the test chemicalMethyl non-2-enoate (CAS No: 111-79-5) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits and humans for target chemicalMethyl nonylenate (CAS No: 111-79-5) andits structurally similar read across substances2-Ethylhexyl acrylate (CAS No: 103-11-7) and dibutyl maleate (CAS No: 105-76-0).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for test chemicalMethyl nonylenate (CAS No: 111-79-5) .The chemical Methyl nonylenate (CAS No: 111-79-5) is estimated to be not irritating to eyes of New Zealand White rabbits.
The MAK Collection for Occupational Health and Safety (2012) conducted an eye irritation test ofstructurally similar read across substance2-Ethylhexyl acrylate (CAS No: 103-11-7) in rabbits according to OECD Test Guideline 405. About 0.1ml of undiluted 2-Ethylhexyl acrylate was installed into the one of each animal and the observations were made at 24, 48 h and 3 days after treatment. Only slight changes were observed. The average values after 24, 48 and 72 hours for the cornea were 0/0 / 0.3; For the iris 0/0 / 0.3; For mucous redness 0.3 / 0 / 0.3 as well as for mucous membrane curl 0/0 / 0.3. All results were completely reversible after 3 days. Since all the observed effects were cleared within 3 days, the chemical 2-Ethylhexyl acrylate (CAS No: 103-11-7) was considered to be non-irritant to the eyes of rabbits.
The above results were further supported by the experimental study carried out by OECD SIDS (1996) and IUCLID Dataset (2000) onstructurally similar read across substancedibutyl maleate (CAS No: 105-76-0) in rabbits to examine the eye irritation effects caused by the chemical. In this test, Dibutylmaleinate was applicated to the mucous membrane of the eyes of rabbits. 1 - 2 minutes after application the animals were rubbing the eyes. The eyelids were closed for 10 - 15 minutes. After 1 hour all animals had a slight hyperemia of the conjunctiva. The hyperemia disappeared after 24 hours. Therefore the chemical dibutyl maleate (CAS No: 105-76-0) was considered to be not irritating to the eye of rabbits.
Thus on the basis of available data for thetarget chemicalMethyl nonylenate (CAS No: 111-79-5) andits structurally similar read across substances2-Ethylhexyl acrylate (CAS No: 103-11-7) and dibutyl maleate (CAS No: 105-76-0),it can be concluded thatchemical Methyl nonylenate (CAS No: 111-79-5) is unable to cause eye irritation and considered as not irritating.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemicalMethyl nonylenate (CAS No: 111-79-5) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the chemicalMethyl nonylenateis unlikely to cause skin and eye irritation. HenceMethyl nonylenate (CAS No: 111-79-5)can be classified under the category “Not Classified” for skin and eye as per CLP.
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