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EC number: 229-633-2 | CAS number: 6635-20-7
- 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:
- 16.03.2014 10:56 [R]: 257 mg/kg/day; Estimation for LOEL, NOEL for CAS 6635-20-7
- Author:
- SSS
- Year:
- 2 014
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Guideline:
- other: Prediction using category approach; QSAR Toolbox 3.1; Read Across; 5 nearest analogues; Log Kow as descriptor
- Principles of method if other than guideline:
- Prediction using category approach; QSAR Toolbox 3.1; Read Across; 5 nearest analogues; Log Kow as descriptor
- GLP compliance:
- no
Test material
- Reference substance name:
- 5-nitrovanillin
- EC Number:
- 229-633-2
- EC Name:
- 5-nitrovanillin
- Cas Number:
- 6635-20-7
- Molecular formula:
- C8H7NO5
- IUPAC Name:
- 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
- Details on test material:
- SMILES:c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Constituent 1
Test animals
- Species:
- rat
- Strain:
- Sprague-Dawley
Administration / exposure
- Route of administration:
- oral: unspecified
- Duration of treatment / exposure:
- Subchronic
Results and discussion
Results: maternal animals
Effect levels (maternal animals)
- Dose descriptor:
- NOEL
- Effect level:
- 85 mg/kg bw/day
- Based on:
- test mat.
- Basis for effect level:
- other: developmental toxicity
- 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:
- other: not specified
- Based on:
- not specified
- Sex:
- not specified
- Basis for effect level:
- other: not specified
- 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
- Relation to maternal toxicity:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- 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" )
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aldehydes (Acute toxicity) AND
Phenols (Acute toxicity) by US-EPA New Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aldehydes (Mono) AND Phenols by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Radical AND Radical >> Radical
mechanism by ROS formation AND Radical >> Radical mechanism by ROS
formation >> Nitro Compounds AND SN1 AND SN1 >> Nitrenium ion formation
AND SN1 >> Nitrenium ion formation >> Nitro Compounds by DNA binding by
OASIS v.1.1
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Schiff base formation AND Schiff
base formation >> Schiff base formation with carbonyl compounds AND
Schiff base formation >> Schiff base formation with carbonyl compounds
>> Aldehydes by Protein binding by OASIS v1.1
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Nitrophenols/ Halophenols
(Energy metabolism dysfuntion) Rank B by Repeated dose (HESS)
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Schiff Base Formers OR Schiff
Base Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers
>> Direct Acting Schiff Base Formers >> Di-substituted alpha,
beta-unsaturated aldehydes OR Schiff Base Formers >> Direct Acting
Schiff Base Formers >> Mono-carbonyls OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals OR SN2 >> SN2 reaction at sp3 carbon atom
>> Thiophosphates OR SNAr OR SNAr >> Nucleophilic aromatic substitution
OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes
by Protein binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives
Domain
logical expression index: "i"
Similarity
boundary:Target:
c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=40%,
Dice(Atom centered fragments)
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.55
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.64
Applicant's summary and conclusion
- Conclusions:
- The NOEL no observed effect level of 5-Nitrovanilin on rat was predicted to be 85 mg/kg bw/day for 90 days
- Executive summary:
WoE Summary for Cas: 6635-20-7
The NOEL value of 5,nitrovanillain isestimated to be 255 mg/kg bw/day for sub-acute duration (85 mg/kg bw/day for 90 days) of rat using the toolbox version 3.2.
The data is estimated to be based on the data summarized below
Sr no.
CAS no
End point
Value
Species
Doses
Duration
Effects
Remarks
1
6358-09-4
NOEL
350 mg/kg bw/day
Rat
6,87.5,175,350 mg/kg/day
15 days
-no effects
2
5307-14-2
NOEL
160 mg/kg/day
Mouse
17,64,32,128,160 mg/kg/day
14 days
no adverse effects
The above table consist of various developmental toxicity studies available for the read across substances for CAS: 6635-20-7.Based on the above results it can be observed that NOEL values are in the range of 160 – 350 mg/kg bw./day for rat . The no effects observed on the above doses .
Thus based on above discussion it can be concluded that toxicity of the target chemical 255 mg/kg bw/day (85 mg/kg bw/day for 90 days) is predicted from category members using read-across based on above values and it is close to ( 350 mg/kg/day) for sub-acute duration of rat from nearest neighbors compared by prediction descriptors.
Sr no.
CAS no
End point
Value
Species
Duration
Remarks
1
6358-09-4
NOEL
116 mg/kg bw/day
Rat
90 days
2
5307-14-2
NOEL
93.27 mg/kg/day
Rat
90 days
Thus the calculated NOEL of analogues for 90 days for the species rat is within the range of 93 .27 – 116 mg/kg bw /day. Thus the predicted NOEL value is (calculated to be)104 .6mg/kg bw/dwith 90 days for rat (harmonized using assessment factors) falls within the domain using Log Kow as the descriptor and justified to be used as NOEL 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.
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