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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- 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) - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 96 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 139.118 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 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 "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 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
OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide OR 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 >> Hydroquinones OR Michael addition
>> Polarised Alkenes-Michael addition OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >>
Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-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 >> Secondary aromatic amine OR SN2 OR SN2 >> Episulfonium Ion
Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes 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: "e"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> alpha,beta-carbonyl
compounds with polarized multiple bonds OR High reactive >> Vinyl
pyridines OR Low reactive OR Low reactive >> Alicyclic ketones by DPRA
Cysteine peptide depletion
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
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 >> Acetates OR Acylation >> Direct Acylation
Involving a Leaving group >> Azlactone by Protein binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Basesurface narcotics by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Neutral Organics by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Oxetanes OR Vinyl/Allyl Ethers
by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Known precedent reproductive and
developmental toxic potential OR Miscellaneous non-cyclic chemicals (20)
OR Piperazine-, dioxane-, morpholine-, tetrahydrothiopyran-like
derivatives and cyclohexanamine (17c) by DART scheme v.1.0
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkoxy AND Aryl AND Cycloketone
AND Ether AND Tetralin by Organic Functional groups
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alcohol OR Alkane, branched with
tertiary carbon OR Alkene OR Alkyl OR Alkyne OR Allyl OR Bridged-ring
carbocycles OR Conjugated system OR Cycloalkane OR Fused carbocyclic
aromatic OR Isopropyl OR Ketone OR Naphtalene OR Terpenes OR tert-Butyl
OR Tetralone by Organic Functional groups
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.92
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.01
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 139.118 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) towards algae is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
The predicted data of the target chemical is suported by the is supported by the experimental study for the target chemical 4-methoxyphenylacetic acid (CAS:104-01-8) from the ABITEC Lab report 2017, suggests that the freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance4-methoxyphenylacetic acid(CAS No.- 104 -01 -8) according to OECD Guideline 201
The stock solution 150.0 mg/L was prepared by dissolving white powder in OECD growth medium. Test solutions of required concentrations were prepared by mixing the stock solution of the test sample with OECD growth medium and inoculum culture and tested at the concentrations 0, 0, 30.0, 45.0, 67.5, 100.0 and 150.0 mg/L.Effects on the growth rate of the organism were studied. The test was performed under static conditions in a static fresh water system at a temperature of 23± 2°C. Initial cell density of test organism used was 5x10(3) cells/ml. Determination of cell counting involve the use of microscope with counting chamber Cyrus I or electronic particle counter. ErC50 was calculated using non-linear regression by the software Prism 4.0.
The median effective concentration (ErC50) for the test substance,4-methoxyphenylacetic acid, in a freshwater algae Desmodesmus subspicatus was determined to be 106.9 mg/L on the basis of effects on growth rate in a 72 hour study with 95% Cl of 83.2 - 137.3 mg/L. Thus, based on this ErC50 value and according to CLP Criteria for aquatic classification of the substance, it is concluded that4-methoxyphenylacetic acid (CAS No.- 104 -01 -8) does not exhibits toxicity to aquatic algae (Desmodesmus subspicatus).
Further it is supported by another experimental study of structurally similar read across p-anisic acid (CAS: 100-09-4) UERL 2017, also suggests that the effect of test item 4-methoxyphenylacetic acid, CAS No. 104-01-8 was studied on the growth of fresh water green alga Chlorella vulgaris. The study was conducted following OECD guideline 201- Alga, growth inhibition test. The test concentration chosen for the study were 0.9 mg/L,2.7 mg/L,8.1 mg/L,24.3 mg/L,72.9 mg/L,218.7 mg/L. The test concentrations were prepared using stock solution of the test item using mineral media. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of the test item. EC50 calculated graphically through probit analysis was observed to be >200 mg/L.
Thus, based on this EC50 value and according to CLP Criteria for aquatic classification of the substance, it is concluded that 4-methoxyphenylacetic acid (CAS No.- 104 -01 -8) does not exhibits toxicity to aquatic algae (Chlorella vulgaris).
Thus based on the effect concentrations which is in the range 106.9 mg/L to >200 mg/l give the conclusion that test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence it can be considered to be“not classified”as per the CLP classification criteria.
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