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EC number: 223-954-1 | CAS number: 4133-34-0
- 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
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to skin of guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using 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 was done by using OECD QSAR toolbox v3.3
- GLP compliance:
- not specified
- Type of study:
- not specified
- Justification for non-LLNA method:
- Not specified
- Specific details on test material used for the study:
- - Name of test material: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- Molecular formula: C11H12O2
- Molecular weight: 176.214 g/mole
- Smiles : c12c(CCC(C1)=O)ccc(c2)OC
- Inchl: 1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
- Substance type: Organic
- Physical state: Liquid (Light yellow to yellow) - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available
- Route:
- other: not specified
- Vehicle:
- not specified
- Concentration / amount:
- not specified
- Day(s)/duration:
- not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- other: not specified
- Vehicle:
- not specified
- Concentration / amount:
- not specified
- Day(s)/duration:
- not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- no data available
- Details on study design:
- no data available
- Challenge controls:
- not specified
- Positive control substance(s):
- not specified
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- not specified
- Clinical observations:
- no skin reaction observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Not sensitizing
- Conclusions:
- 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one is considered to be non sensitizing on guinea pigs skin
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to skin of guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a"
or "b" )
and ("c"
and (
not "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 "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Nucleophilic addition AND
Nucleophilic addition >> Addition to carbon-hetero double bonds AND
Nucleophilic addition >> Addition to carbon-hetero double bonds >>
Ketones by Protein binding by OASIS v1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Class 1 (narcosis or baseline
toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Schiff base formation by
aldehyde formed after metabolic activation OR AN2 >> Schiff base
formation by aldehyde formed after metabolic activation >> Geminal
Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
Derivatives OR Radical OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism
via ROS formation (indirect) >> N-Hydroxylamines OR SN1 OR SN1 >>
Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR
SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> N-Hydroxylamines OR
SN1 >> Nucleophilic substitution after carbenium ion formation OR SN1 >>
Nucleophilic substitution after carbenium ion formation >>
Monohaloalkanes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
N-Hydroxylamines OR SN2 >> Acylation involving a leaving group after
metabolic activation OR SN2 >> Acylation involving a leaving group after
metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >>
Alkylation by epoxide metabolically formed after E2 reaction >>
Monohaloalkanes 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 and Naphthalenediimide Derivatives OR
SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2
>> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Monohaloalkanes OR SN2 >> Nucleophilic substitution at sp3 carbon atom
after thiol (glutathione) conjugation OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation >>
Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.4
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 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 SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3
Carbon atom >> Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, non cyclic structure OR Weak binder, OH group by
Estrogen Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "m"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.336
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.29
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
In different studies, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one has been investigated for potential for dermal sensitization to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with human data for target chemical 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one and its structurally similar read across substances 4-(p-methoxyphenyl)butan-2-one(104-20-1) and p- methoxyphenylacetone (122-84-2) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one . It was estimated that 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was not irritating to skin of guinea pig.
The above estimation was further supported by another prediction done by using Danish QSAR database
Skin sensitization effects were estimated by four different models i.e, Battery, Leadscope, SciQSAR and CASE Ultra used within Danish QSAR database for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one. Based on estimation, no skin sensitization reactions were observed in guinea pigs and humans. Therefore, 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one was considered to be non sensitizing.
The above predicted data were supported by experimental result of study conducted by Food and Cosmetics Toxicology. 12, 929, 1974 for the structurally similar read across substance 4-(p-methoxyphenyl)butan-2-one(104-20-1)
Maximization test was done to evaluate sensitization effect produce by 4-(p-methoxyphenyl) butan-2-one in human subjects.Test was carried out on 25 human volunteers. The material was tested at a concentration of 5% in petrolatum and produced no sensitization reactions. Therefore, the substance 4-(p-methoxyphenyl) butan-2-one is considered to be non-sensitizing to human skin.
The above experimental result was further supported by Food and cosmetics toxicology volume 17, supplement ,Pages 695-923 (December 1979) forstructurally similar read across substance p- methoxyphenylacetone (122-84-2)
p-methoxyphenylacetone was used as test material to evaluate skin sensitization potential by human maximization test p-methoxyphenylacetone was applied in concentration 4% in petrolatum.
No skin reaction were observed Hence p- methoxyphenylacetone can be considered as not skin sensitizer for human skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onewas not sensitizing to skin .Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,7-methoxy-1,2,3,4-tetrahydronaphthalen-2-onewas not sensitizing to skin .Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
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