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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
Acute oral toxicity:
LD50 was estimated to be 3116 mg/kg bw when Wistar female rats were orally exposed with 6-Methoxy-2-naphthaldehyde.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- standard acute method
- Limit test:
- no
- 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:
- rat
- Strain:
- Wistar
- Sex:
- female
- Route of administration:
- oral: gavage
- Vehicle:
- corn oil
- Details on oral exposure:
- not specified
- Doses:
- 3116 mg/kg bw
- No. of animals per sex per dose:
- 6
- Control animals:
- no
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- female
- Dose descriptor:
- LD50
- Effect level:
- 3 116 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 was estimated to be 3116 mg/kg bw when Wistar female rats were orally exposed with 6-Methoxy-2-naphthaldehyde.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 6-Methoxy-2-naphthaldehyde. The LD50 was estimated to be 3116 mg/kg bw when Wistar female rats were orally exposed with 6-Methoxy-2-naphthaldehyde.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average 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 ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and "v" )
and "w" )
and ("x"
and (
not "y")
)
)
and ("z"
and "aa" )
)
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 AN2 >> Shiff base
formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >>
Haloalkane Derivatives with Labile Halogen OR Michael addition OR
Michael addition >> Quinone type compounds OR Michael addition >>
Quinone type compounds >> Quinone methides 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 >>
Acylation involving a leaving group OR SN2 >> Acylation involving a
leaving group >> Haloalkane Derivatives with Labile Halogen 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 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane
Derivatives with Labile Halogen OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom
>> Specific Acetate Esters 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 >> Iminium Ion Formation OR SN1 >> Iminium Ion
Formation >> Aliphatic tertiary amines 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 Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to pyridonimine tautomer of aminopyridoindoles or
aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine
tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic
Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS
generation and direct attack of hydroxyl radical to the C8 position of
nucleoside base OR Radical mechanism >> ROS generation and direct attack
of hydroxyl radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated
heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic
amines) >> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >>
Direct attack of arylnitrenium cation to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR SR reaction
(peroxidase-activated heterocyclic amines) OR SR reaction
(peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base OR SR
reaction (peroxidase-activated heterocyclic amines) >> Direct attack of
arylnitrenium radical to the C8 position of nucleoside base >>
Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
15 - Phosphorus P OR Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aldehyde, aromatic attach [-CHO]
AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic
Carbon [-CH3] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach
[-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic
carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Aldehyde AND Alkylarylether AND
Aromatic compound AND Carbonyl compound AND Ether by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as No alert found by rtER Expert
System ver.1 - USEPA
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Multi Cyclic Hydrocarbons by
rtER Expert System ver.1 - USEPA
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.62
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.81
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 116 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, 6-Methoxy-2-naphthaldehyde has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 6-Methoxy-2-naphthaldehydealong with the study available on structurally similar read across substance Methyl 2-naphthyl etheris (CAs no 93-04-9) andAnethole(CAs no 4180-23-8). The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for 6-Methoxy-2-naphthaldehyde. The LD50 was estimated to be 3116 mg/kg bw when Wistar female rats were orally exposed with 6-Methoxy-2-naphthaldehyde.
In another experimental study conducted bySustainability Support Services (Europe) AB (2014) on structurally similar read across substance Methyl 2-naphthyl etheris (CAs no 93-04-9), Study was performed as per OECD No. 423. Six female Wistar rats were fasted for minimum 16-18 hours prior to dosing and for 4 hours post dosing, with food withheld but drinking water providedad libitum. The time intervals between dosing were determined by the onset, duration and severity of toxic signs. Three rats of group G1 were dosed with starting dose of 2000 mg/kg body weight and the animals showed no mortality post dosing, so another three rats of the same group were dosed with 2000 mg/kg weight and no mortality was observed. Hence, further dosing was stopped. Mean body weight of all six animals was observed with gain on day 7 and 14. Normal clinical signs were observed throughout the experimental period. No external and internal gross pathological examinations were seen in all the six animals treated with 2000 mg/kg body weight during terminal sacrifice. Hence the LD50 value was considered to be >2000 mg/kg bw.
This further supported by experimental study conducted by Levensteinet al(Food and Cosmetics Toxicology. Vol. 13, Pg. 885, 1975.) and summarized by ACToR and RTECS database (2011-12) on structurally similar read across substance Methyl 2-naphthyl etheris (CAs no 93-04-9), rat were treated with Methyl 2-naphthyl etheris in the concentration of 5000 mg./kg bw orally. No mortality was observed at 5000 mg/kg bw in treated rats. Therefore, LD50 was considered to be > 5000 mg/kg bw when rats were treated with Methyl 2-naphthyl etheris orally.
Further supported by experimental study given by Opdyke et al(Food and Cosmetics Toxicology, 1979, Pages 92-93) on structurally similar read across substanceAnethole(CAs no 4180-23-8),,In a acute oral toxicity study, rat were treated withAnethole,50 % mortality observed at2090mg/kg bw . Therefore,LD50 was considered to 2090 mg/kg bw when rat were treated with Anethole orally.
Thus, based on the above studies and predictions on 6-Methoxy-2-naphthaldehyde and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 6-Methoxy-2-naphthaldehyde can be classified as category V of acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on 6-Methoxy-2-naphthaldehyde and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, 6-Methoxy-2-naphthaldehyde can be classified as category V of acute oral toxicity.
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