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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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: Data submitter is owner of prediction report.
- 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):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 188.753 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- 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 invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 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 invertebrate, 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 invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 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 invertebrate, 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 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 ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and "ab" )
)
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 >> P450
Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated
Activation to Acyl Halides >> 1,1-Dihaloalkanes 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 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 >>
Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael
addition OR Michael addition >> Quinones and Quinone-type Chemicals OR
Michael addition >> Quinones and Quinone-type Chemicals >> Quinones 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 nitro OR SN1 >> Nitrenium Ion
formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation
>> Tertiary aromatic amine OR SN2 OR SN2 >> Episulfonium Ion Formation
OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes OR SN2 >>
Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of Aliphatic
Alkenes >> Halogenated polarised alkenes 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 Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
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: "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 SNAr OR SNAr >> Nucleophilic
aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >>
Activated halo-benzenes by Protein binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Class 1 (narcosis or baseline
toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)
ONLY
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as Alpha aryloxy substituted acetic
acid (9c) OR Aryl/heteroaryl substituted alkyl (C1-C3) acids (9b) OR
Known precedent reproductive and developmental toxic potential OR
Polyhalogenated benzene derivatives (8c) OR Toluene and small alkyl
toluene derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "q"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "r"
Similarity
boundary:Target:
COc1ccc2CCC(=O)Cc2c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Aliphatic/Alicyclic hydrocarbons
(Alpha 2u-globulin nephropathy) Rank C by Repeated dose (HESS)
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic ether [-O-aromatic carbon] AND Aromatic-CH2 AND
Aromatic-H AND -CH2- [cyclic] AND Ketone [-C-C(=O)-C-] AND Methyl
[-CH3] AND Number of fused 6-carbon aromatic rings AND Number of fused
acyclic rings by Bioaccumulation - metabolism alerts
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aliphatic acid [-C(=O)-OH] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic ether [-O-aromatic carbon] AND Aromatic-CH2 AND
Aromatic-H AND -CH2- [cyclic] AND Ketone [-C-C(=O)-C-] AND Methyl
[-CH3] AND Number of fused 6-carbon aromatic rings AND Number of fused
acyclic rings by Bioaccumulation - metabolism alerts
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as -CH- [linear] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring AND Aromatic ether [-O-aromatic carbon] AND Aromatic-CH2 AND
Aromatic-H AND -CH2- [cyclic] AND Ketone [-C-C(=O)-C-] AND Methyl
[-CH3] AND Number of fused 6-carbon aromatic rings AND Number of fused
acyclic rings by Bioaccumulation - metabolism alerts
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Unsubstituted Cycloalkane by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.567
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.45
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 invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 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 invertebrate, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 188.753 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 invertebrate 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 invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 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 invertebrate, 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 suggests that the Determination of the inhibition of the mobility of Daphnids was carried out with the substance4-methoxyphenylacetic acidaccording to OECD Guideline 202.
The stock solution 150.0 mg/L was prepared by dissolving white powder in reconstituted water. The solution was kept in ultrasonic bath for 20 min. The test solutions of required concentrations were prpared by mixing the stock solution of the test sample in reconstituted water.The test substance was tested at the concentrations 0, 30.0, 45.0, 67.5, 100.0 and 150.0 mg/L.The test was performed under static conditions in a fresh water system at a temperature of 20 °C± 1 °C. EC50 was calculated using non linear regression by the software Prism 4.0.
The median effective concentration (EC50) for the test substance,4-methoxyphenylacetic acid, in Daphnia magna was determined to be 100.8 mg/L for immobilisation effects with 95% CI of 94.7 to 107.4 mg/L. Thus, based on this EC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance,4-methoxyphenylacetic aciddoes not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).
Further it is supported by another experimental study of structurally similar read across p-anisic acid (CAS: 100-09-4) Chemosphere 2005, also suggests that the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test) test was carried out for p-anisic acid to study the effects on aquatic invertebrate.
Neonates (<24 h old) from 2–3-week-old mothers were placed in a 50 ml glass beaker containing 40 ml of a test solution. All experiments for exposure and controls without chemicals were made in four replicates and performed at 21 ± 0.3[1]C under 16 h light: 8 h dark photoperiod. After 24 and 48 h, the number of immobile daphnids was recorded to determine the concentration able to achieve 50% immobilization and it was indicated as EC50.
The Effective concentration EC50 to 50% of Daphnia magna for p-anisic acid in 48 hr is 943 mg/L. Immobilization was measured during the test. It can be concluded from the value that the p-anisic acid (CAS: 100-09-4) is not toxic to the aquatic environment and can be considered as “not classified” as per the classification criteria for aquatic environment.
Thus based on the effect concentrations which is in the range 100.8 mg/L to 943 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 invertebrate 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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