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EC number: 219-546-8 | CAS number: 2459-09-8
- 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
The skin sensitization potential of Methyl isonicotinate (CAS NO: 2459-09-8) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical Methyl isonicotinate (CAS NO: 2459-09-8) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Methyl isonicotinate (CAS NO: 2459-09-8) 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.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- 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
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material: Methyl Isonicotinate
- Molecular formula: C7H7NO2
- Molecular weight: 137.1373 g/mol
- Smiles notation: c1(C(=O)OC)ccncc1
- InChl: 1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- 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:
- 20
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No contact sensitization was observed in treated group.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No contact sensitization was observed in treated group.
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- The chemical Methyl isonicotinate (CAS NO: 2459-09-8) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Methyl isonicotinate (CAS NO: 2459-09-8) 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 Methyl isonicotinate (CAS NO: 2459-09-8) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. Methyl isonicotinate (CAS NO: 2459-09-8) was estimated to be not sensitising to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Methyl isonicotinate (CAS NO: 2459-09-8) 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 highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" )
and "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
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 Esters by Acute aquatic toxicity
MOA by OASIS
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Esters by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3 ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "f"
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 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 >> Alkyl phenols OR Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Arenes OR Michael addition >> Polarised Alkenes-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition >>
Alpha, beta- unsaturated esters OR Schiff base formers OR Schiff base
formers >> Direct Acting Schiff Base Formers OR Schiff base formers >>
Direct Acting Schiff Base Formers >> Mono aldehydes 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 SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN2 OR SN2 >> P450 Mediated Epoxidation OR
SN2 >> P450 Mediated Epoxidation >> Thiophenes-SN2 by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "h"
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 >> Azlactones and unsaturated lactone
derivatives OR Acylation >> Direct acylation involving a leaving group
>> Carbamates OR Acylation >> Direct acylation involving a leaving
group >> N-Acylated heteroaromatic amines OR Acylation >> Ester
aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >>
Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or
thiolysis >> Activated aryl esters OR Acylation >> Ring opening
acylation OR Acylation >> Ring opening acylation >> Active cyclic agents
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 >> alpha,beta-Carbonyl compounds with polarized double bonds OR
Michael Addition >> Michael addition on conjugated systems with electron
withdrawing group >> Cyanoalkenes OR Nucleophilic addition OR
Nucleophilic addition >> Addition to carbon-hetero double bonds OR
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones OR Schiff base formation OR Schiff base formation >> Pyrazolones
and Pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones
and Pyrazolidinones derivatives >> Pyrazolones and Pyrazolidinones OR
SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >>
Nucleophilic substitution at sp3 carbon atom >> Alkyl halides OR SN2 >>
Nucleophilic substitution at sp3 carbon atom >> alpha-Activated
haloalkanes OR SN2 >> Nucleophilic substitution on benzilyc carbon atom
OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >>
alpha-Activated benzyls OR SN2 >> SN2 Reaction at a sp3 carbon atom OR
SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and
thioesters OR SNAr OR SNAr >> Nucleophilic aromatic substitution on
activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic
substitution on activated aryl and heteroaryl compounds >> Activated
aryl and heteroaryl compounds by Protein binding by OASIS v1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
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 >> Acetates OR 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: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (!Undefined)Group CNHal Lipid Solubility < 4 g/kg
OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR Group All log
Kow < -3.1 OR Group All log Kow > 9 OR Group All Melting Point > 200 C
OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting Point > 55
C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour Pressure <
0.0001 Pa OR Group CHal log Kow > 4.5 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 < 0.0001 g/L OR Group
CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN
log Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN Molecular
Weight > 290 g/mol OR Group CN Molecular Weight > 540 g/mol OR Group CN
Vapour Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility < 0.1 g/L
OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens by
Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P OR Group
16 - Sulfur S by Chemical elements
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.472
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.14
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studieshas been investigated for the test chemicalMethyl isonicotinate (CAS NO: 2459-09-8)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemicalMethyl isonicotinate (CAS NO: 2459-09-8)and its structurally similar read across substancesNiacinamide (CAS No: -98-92-0) and Methylparaben (CAS No: 99-76-3).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of Methyl isonicotinate (CAS NO: 2459-09-8) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical Methyl isonicotinate (CAS NO: 2459-09-8) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result Methyl isonicotinate (CAS NO: 2459-09-8) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs
The Cosmetic Ingredients Review (CIR, 2005) {International Journal of Toxicology, 24 (Suppl 5): 1-31, 2005} conducted skin sensitization study for structurally similar read across substance Niacinamide(CAS No: -98-92-0) in guinea pigsto determine its sensitization potential.The preliminary irritation tests were performed in 8 guinea pigs to determine concentrations suitable for sensitization test [injection challenge concentration (ICC) and application challenge concentration(ACC)]. The concentration giving slight but perceptible irritation with no oedema was selected as the injection challenge concentration (ICC) and the highest concentration which caused no irritation was selected as the application challenge concentration ( ACC).As a result of the preliminary studies, the concentration selected for skin sensitization test were 5% forICC and 20% for ACC.During the induction phase,the total dose was administered on one occasion as 4 intradermal injections, each 2.5 times the ICC (2.5X5%). Fourteen days later each animal was challenged intradermally in one flank and topically in the other with 0.1 ml aliquots of test substance at the respective ICC and ACC (5%and 20% respectively). Twenty-four hours later the reactions were observed.Reactions were examined under a constant and artificial day light.In the absence of sensitization reactions at first challenge the induction and challenge procedures were repeated, andapparent sensitization reactions confirmed 7 days later by a second and confirmatory challenge with controls included.At 24 hours after the first challenge(A1)and at the second(B1)and confirmatory challenge(B2)with 5% and 20% niacinamide none of the rabbits showed positive results. Thus, it can be concluded that theNiacinamide(CAS No: -98-92-0)was considered to be not sensitizing onguinea pigs.
The above results were supported by another dermal sensitization study reported by Cosmetic Ingredient Review Expert Panel {JOURNAL OF THE AMERICAN COLLEGE OF TOXICOLOGY, Volume 3, Number 5, 1984} for read across chemical Methylparaben (CAS No: 99-76-3) on skin of 50 subjects (25M/25F) via a repeated insult patch test (RIPT). During the induction exposure, 5% of Methylparaben was applied to the skin of 50 subjects (25M/25F) for 4 to 8 hr every other day for 3 weeks (10 applications). Following a 3-week rest, the animals were challenged at same concentration used in induction for 24 to 48 hours. None of the subject showed any signs of contact allergy. Hence Methylparaben (CAS No: 99-76-3) was considered to be not sensitizing to the human’ skin.
Thus on the basis of available data for thetarget chemicalMethyl isonicotinate (CAS NO: 2459-09-8) and its structurally similar read across substancesNiacinamide (CAS No: -98-92-0) and Methylparaben (CAS No: 99-76-3),it can be concluded thatchemical Methyl isonicotinate (CAS NO: 2459-09-8)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 Methyl isonicotinate (CAS NO: 2459-09-8) and its structurally similar read across substancesNiacinamide (CAS No: -98-92-0) and Methylparaben (CAS No: 99-76-3) were observed in various studies. From the results obtained from these studies it is concluded that the chemical Methyl isonicotinate (CAS NO: 2459-09-8) is not likely to cause skin sensitization and hence can be classified as non-skin sensitizer.
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