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EC number: 223-453-8 | CAS number: 3900-45-6
- 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
Developmental toxicity / teratogenicity
Administrative data
- Endpoint:
- developmental toxicity
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 327 mg/kg/day; Estimation for LOEL, NOEL for CAS 3900-45-6
- Author:
- Sustainability Support Service (Europe) AB
- Year:
- 2 014
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.1
- GLP compliance:
- no
- Limit test:
- no
Test material
- Reference substance name:
- 1-(6-methoxy-2-naphthyl)ethan-1-one
- EC Number:
- 223-453-8
- EC Name:
- 1-(6-methoxy-2-naphthyl)ethan-1-one
- Cas Number:
- 3900-45-6
- Molecular formula:
- C13H12O2
- IUPAC Name:
- 1-(6-methoxynaphthalen-2-yl)ethan-1-one
- Details on test material:
- SMILES:C(C)(=O)c1cc2c(cc(OC)cc2)cc1
Constituent 1
Test animals
- Species:
- rat
- Strain:
- not specified
Administration / exposure
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Duration of treatment / exposure:
- 90 days
Results and discussion
Results: maternal animals
Effect levels (maternal animals)
- Dose descriptor:
- other: not specified
- Based on:
- not specified
- Basis for effect level:
- other: not specified
- Remarks on result:
- other: not specified
Maternal abnormalities
- Abnormalities:
- not specified
- Localisation:
- not specified
- Description (incidence and severity):
- not specified
Results (fetuses)
Effect levels (fetuses)
- Dose descriptor:
- LOEL
- Effect level:
- 64.2 mg/kg bw/day
- Based on:
- test mat.
- Sex:
- not specified
- Basis for effect level:
- other: fetotoxicity
- Remarks on result:
- other: not specified
Fetal abnormalities
- Abnormalities:
- not specified
- Localisation:
- other: not specified
- Description (incidence and severity):
- not specified
Overall developmental toxicity
- Developmental effects observed:
- not specified
- Treatment related:
- not specified
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: NOEL,LOEL
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 "i" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl AND Ether AND Fused
carbocyclic aromatic AND Ketone AND Naphtalene by Organic functional
groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Ether AND Fused carbocyclic
aromatic AND Ketone AND Naphtalene AND Overlapping groups by Organic
functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic
attach [-C(=O)-] AND Carbonyl, one aromatic 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)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Carbonyl compound AND Ether AND Ketone by Organic
functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Similarity
boundary:Target:
C(C)(=O)c1cc2c(cc(OC)cc2)cc1
Threshold=50%,
Dice(Atom centered fragments)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder,
NH2 group OR Strong binder, OH group OR Weak binder, NH2 group OR Weak
binder, OH group OR Very strong binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.13
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.31
Applicant's summary and conclusion
- Conclusions:
- The LOEL for 1-(6-methoxy-2-naphthyl) ethan-1-one was estimated to be 64.2 mg/kg bw/day for Rattus norvegicus for 90 days
- Executive summary:
The LOEL for 1-(6-methoxy-2-naphthyl) ethan-1-one was estimated to be 64.2 mg/kg bw/day for Rattus norvegicus for 90days, using the toolbox version 3.2. The data is estimated to be based on the data summarized below
CAS no.
End point
Value
Species
Doses
Duration
Effects
Remarks
43121-43-3
LOEL
84.3 mg/kg/day
Rattus norvegicus
-
subchronic
Cleftlip palate
126-07-8
LOEL
617 mg/kg/day
Rat
125, 250, 750, 1250, 1500 mg/kg/day
Gestation day 6-15
effect observed on growth and survival
83-79-4
LOEL
6 mg/kg/day
Rattus norvegicus
-
chronic
fetal weight reduction
50-78-2
LOEL
250 mg/kg/day
rat
-
Gestation day 6-15
Resorption increase
All the values when equalized to 90 days duration by using conversion factor of 3, the values are summarized as follows
CAS no.
End point
Value
Duration
43121-43-3
LOEL
84.3 mg/kg bw/day
90 days
126-07-8
LOEL
205.66 mg/kg bw/day
90 days
83-79-4
LOEL
12 mg/kg bw/day
90 days
50-78-2
LOEL
83.333 mg/kg bw/day
90 days
Thus the calculated LOEL of analogues for 90 days for the species rat is within the range of 12-205.66 mg/kg bw/day. Thus the predicted LOEL value is (calculated to be) 96.32 mg/kg bw/day with 90 days for rat (harmonized using assessment factors) falls within the domain using Log Kow as the descriptor and justified to be used as LOEL for further DNEL calculation for the purpose of risk assessment. Also it does not impact the classification of the substance thus the predicted value considered to be acceptable.
Justified to be used as LOEL for the purpose of weight of evidence
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