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EC number: 222-377-2 | CAS number: 3453-33-6
- 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 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6 ) was estimated to be irritating to the skin of New Zealand White rabbits. Based on the estimated result 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) can be considered as irritating to skin and can be classified under the category ˋCategory 2 (irritant)’ as per CLP regulation.
Eye irritation:
The ocular irritation potential of 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) was estimated to be irritating to the eye of New Zealand White rabbits. Based on the estimated result 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) can be considered as irritating to eye and can be classified under the category ˋCategory 2 (irritant)’ 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:
- (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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 6-Methoxy-2-naphthaldehyde
- Molecular formula: C12H10O2
- Molecular weight: 186.209 g/mol
- Smiles notation: COc1ccc2cc(ccc2c1)C=O
- InChl: 1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- shaved
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 500 mg
- Duration of treatment / exposure:
- 24 hours
- Observation period:
- 8 days
- Number of animals:
- 6
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 7 d
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Signs of irritation observed
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Conclusions:
- 6-Methoxy-2-naphthaldehyde was estimated to be irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of 6-Methoxy-2-naphthaldehyde was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
6-Methoxy-2-naphthaldehyde was estimated to be irritating to the skin of New Zealand White rabbits.
Based on the estimated results, 6-Methoxy-2-naphthaldehyde can be considered to be irritating to skin and can be classified under the category “Category 2” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 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 (
not "m")
)
)
and "n" )
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and "u" )
and "v" )
and "w" )
and "x" )
and "y" )
and "z" )
and "aa" )
and "ab" )
and ("ac"
and "ad" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aldehydes (Acute toxicity) by
US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aldehyde OR Aryl OR Ether OR
Fused carbocyclic aromatic OR Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aldehyde OR Ether OR Fused
carbocyclic aromatic OR Naphtalene OR Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aldehyde, aromatic attach [-CHO]
OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon
[-CH3] OR Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] OR Oxygen, one aromatic attach [-O-] by Organic functional groups
(US EPA) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Aldehyde OR Alkylarylether OR
Aromatic compound OR Carbonyl compound OR Ether by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >>
Schiff base formation >> Dicarbonyl compounds OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides OR Non-covalent interaction
OR Non-covalent interaction >> DNA intercalation OR Non-covalent
interaction >> DNA intercalation >> DNA Intercalators with Carboxamide
Side Chain OR Radical OR Radical >> ROS formation after GSH depletion OR
Radical >> ROS formation after GSH depletion >> Quinone methides OR SN1
OR SN1 >> Alkylation after metabolically formed carbenium ion species OR
SN1 >> Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1
>> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific
Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related
OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Alkylation, direct acting epoxides and related
after cyclization OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization >> Nitrogen Mustards OR SN2 >> Alkylation,
direct acting epoxides and related after P450-mediated metabolic
activation OR SN2 >> Alkylation, direct acting epoxides and related
after P450-mediated metabolic activation >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at an activated
carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline
Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon
atom >> Alpha-Haloethers by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Furans 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 >> Hydroquinones OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >>
Methylenedioxyphenyl OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and
heterocyclic (HACs) aromatic hydrocarbons-Michael addition 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 >> Nitrenium Ion formation OR SN1 >> Nitrenium
Ion formation >> Aromatic nitro by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Weak
binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "m"
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 >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides 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 >> Polarised Alkenes OR Michael Addition >> Polarised
Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines
or triazines 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 >> Schiff base formation with
carbonyl compounds OR Schiff base formation >> Schiff base formation
with carbonyl compounds >> Aldehydes by Protein binding by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Multi Cyclic Hydrocarbons by
rtER Expert System ver.1 - USEPA
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group CN Aqueous Solubility <
0.1 g/L OR Group CN log Kow > 4.5 OR Group CNS Melting Point > 50 C by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m
AND Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion
rules by BfR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group All log Kow > 9 OR Group
All Melting Point > 200 C by Skin irritation/corrosion Exclusion rules
by BfR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.21
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.02
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (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 v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 6-Methoxy-2-naphthaldehyde
- Molecular formula: C12H10O2
- Molecular weight: 186.209 g/mol
- Smiles notation: COc1ccc2cc(ccc2c1)C=O
- InChl: 1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- Substance type: Organic
- Physical state: Solid - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- unchanged (no vehicle)
- Controls:
- not specified
- Amount / concentration applied:
- 0.1g
- Duration of treatment / exposure:
- single exposure
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- no data available
- Other effects / acceptance of results:
- no data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- positive indication of irritation
- Irritant / corrosive response data:
- Signs of irritation were observed
- Interpretation of results:
- Category 2 (irritating to eyes) based on GHS criteria
- Conclusions:
- 6-Methoxy-2-naphthaldehyde was estimated to be irritating to the eyes of New Zealand White rabbits.
- Executive summary:
The ocular irritation potential of 6-Methoxy-2-naphthaldehyde was estimated using OECD QSAR toolbox v3.3 with logPow as the primary descriptor.
6-Methoxy-2-naphthaldehyde was estimated to be irritating to the eyes of New Zealand White rabbits.
Based on the estimated results, 6-Methoxy-2-naphthaldehyde can be considered to be irritating to eyes and can be classified under the category “Category 2” as per CLP regulation
Reference
Estimation
method: Takes mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((((((("a"
and ("b"
and (
not "c")
)
)
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and "q" )
and "r" )
and "s" )
and "t" )
and "u" )
and "v" )
and "w" )
and "x" )
and "y" )
and ("z"
and (
not "aa")
)
)
and ("ab"
and "ac" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group C Melting Point > 55 C by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones OR AN2 >> Shiff base formation after aldehyde release OR AN2 >>
Shiff base formation after aldehyde release >> Specific Acetate Esters
OR Michael addition OR Michael addition >> Quinone type compounds OR
Michael addition >> Quinone type compounds >> Quinone methides OR
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> Quinones
OR Radical OR Radical >> Generation of ROS by glutathione depletion
(indirect) OR Radical >> Generation of ROS by glutathione depletion
(indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical
mechanism by ROS formation (indirect) or direct radical attack on DNA OR
Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA >> Organic Peroxy Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Coumarins OR Radical >> Radical
mechanism via ROS formation (indirect) >> Quinones OR Radical >> ROS
formation after GSH depletion OR Radical >> ROS formation after GSH
depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2
>> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct
acting epoxides and related after P450-mediated metabolic activation OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon
Derivatives OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >>
Alkylation, ring opening SN2 reaction >> Four- and Five-Membered
Lactones OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Coumarins OR SN2 >> Nucleophilic substitution at sp3
Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group C Melting Point > 55 C by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400
g/kg OR Group All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous
Solubility < 0.00002 g/L OR Group All log Kow < -3.1 OR Group All log
Kow > 9 OR Group All Melting Point > 200 C OR Group All Molecular Weight
> 650 g/mol OR Group C Aqueous Solubility < 0.0001 g/L OR Group C
Aqueous Solubility < 0.0005 g/L OR Group C Molecular Weight > 380 g/mol
OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR
Group CNHal Molecular Weight > 370 g/mol by Eye irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aliphatic monoalcohols by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation
involving an activated (glucuronidated) ester group OR Ac-SN2 >>
Acylation involving an activated (glucuronidated) ester group >>
Arenecarboxylic Acid Esters 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 quinoid structures OR AN2 >> Michael-type
addition to quinoid structures >> Phenols by Protein binding alerts for
Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization 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 >> Ester aminolysis or thiolysis OR Acylation
>> Ester aminolysis or thiolysis >> Activated aryl esters 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
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 alerts for skin
sensitization by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aldehydes by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aldehydes by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Ethylenglycolethers by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Aryl AND Ether AND
Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups
ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Ether AND Fused
carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert OR Aromatic hydrocarbons (Liver enzyme induction)
Rank C OR Carboxylic acids (Hepatotoxicity) No rank by Repeated dose
(HESS)
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.62
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.16
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6)to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) and its structurally similar read across substancesp-Anisaldehyde (CAS No: 123-11-5)and4-chloro-benzaldehyde (CAS No: 104-88-1).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 skin irritation potential was estimated for test chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) .The chemical 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6)is estimated to be irritating to skin of New Zealand White rabbits.
The D. L. J. Opdyke (1979) conducted skin irritation study ofstructurally similar read across substancep-Anisaldehyde (CAS No: 123-11-5) on rabbits.Each rabbit received neatp-Anisaldehyde on intact and abraded skin for 24 hours under occlusive condition and later observed for skin lesions.Since the treated rabbits showed mild signs of irritation, the chemicalp-Anisaldehyde (CAS No: 123-11-5)was considered to be mildly irritating to theintact and abraded skin of rabbits.
The above results were further supported by the experimental study conducted by EUROPEAN COMMISSION – European Chemicals Bureau (2000) onstructurally similar read across substance4-chloro-benzaldehyde (CAS No: 104-88-1) in two rabbits to observe its irritation efficacy under semi-occlusive condition.In this study, the test chemical was applied to the skin of each rabbits for the exposure period of 8 and 24 hours and observed for 7 days.Slight signs of irritation were observed during 7 days observation period. Hence the test chemical4-chloro-benzaldehyde (CAS No: 104-88-1)was considered to be slightly irritating to the rabbit’s skin.
Based on the available data for the targetchemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) and its structurally similar read across substancesp-Anisaldehyde (CAS No: 123-11-5)and4-chloro-benzaldehyde (CAS No: 104-88-1),it can be concluded thatchemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6)is able to cause skin irritation and considered as irritating.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2(irritant)”.
Eye irritation
In different studies,the test chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) has been investigated for potential for ocular irritationto observe the potential for ocular irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) and its structurally similar read across substancesVanillin (CAS No: 121-33-5)and4-chloro-benzaldehyde (CAS No: 104-88-1).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 eye irritation potential was estimated for test chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) .The chemical 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6)is estimated to be irritating to eye of New Zealand White rabbits.
The NTRL (National Technical Reports Library, 1991) and OECD SIDS (1996) reported an eye irritation study ofstructurally similar read across substanceVanillin (CAS No: 121-33-5) in six New Zealand White rabbits. The Vanillin was applied as finely ground powder at a dose equivalent to 55 mg (0.1 ml) for 24 hours and reactions were scored at 24 , 48 and 72 hours according to Federal Hazardous Substances Act (FHSA). Mild irritating effects were observed with the irritation score of 18.8 (out of maximum score of 110). All scored zero after 168 hours. Since the chemical caused slight discomfort and ocular lesions during the 72 hours observation period, the chemical Vanillin (CAS No: 121-33-5) was considered to be mildly irritating to the eyes of six New Zealand White rabbits
The above results were further supported by the experimental study conducted by EUROPEAN COMMISSION – European Chemicals Bureau (2000) onstructurally similar read across substance4-chloro-benzaldehyde (CAS No: 104-88-1) on rabbits. In this study, the test chemical was installed into the eyes of each rabbits and later ocular lesions were observed for 7 days. Slight signs of irritation were observed during 7 days observation period. Hence the chemical4-chloro-benzaldehyde (CAS No: 104-88-1) was considered to be slightly irritating to the rabbit’s eye.
Thus based on the available data for the targetchemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) and its structurally similar read across substancesVanillin (CAS No: 121-33-5)and4-chloro-benzaldehyde (CAS No: 104-88-1),it can be concluded thatchemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) is able to cause eye irritation and considered as irritating.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2(irritant)”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemical6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the test chemical 6-Methoxy-2-naphthaldehydeis likely to cause skin and eye irritation. Hence 6-Methoxy-2-naphthaldehyde (CAS No: 3453-33-6)can be classified under the category “Category 2(irritant)” for skin and eye as per CLP.
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