Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Endpoint summary
Administrative data
Description of key information
From the predictions done by the QSAR model in the absence of available data for the acute toxicity end points, the predicted values indicate that 5-nitrovanillin is not likely to exhibit acute toxicity by the oral, inhalation and dermal route
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 401 (Acute Oral Toxicity)
- GLP compliance:
- no
- Test type:
- acute toxic class method
- Species:
- rat
- Strain:
- Sprague-Dawley
- Sex:
- male/female
- Route of administration:
- oral: feed
- Vehicle:
- not specified
- Control animals:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 028.474 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- practically nontoxic
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The LD50 value as predicted by the QSAR model was found to be 2028.474 mg/Kg bw of Rat by the oral route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the oral route within this concentration range
- Executive summary:
The LD50 value as predicted by the QSAR model was found to be 2028.474 mg/Kg bw of Rat by the oral route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the oral route within this concentration range
Reference
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a" and ("b" and ( not "c") ) ) and "d" ) and ("e" and ( not "f") ) ) and "g" ) and "h" ) and ( not "i") ) and ("j" and ( not "k") ) ) and ("l" and "m" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as (N/A) by OECD HPV Chemical Categories
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates OR Oxo alcohols OR Propylene glycol ethers OR Short chain alkyl methacrylates esters OR Toluene diisocyanates by OECD HPV Chemical Categories
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No superfragment by Superfragments
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 16 - Sulfur S OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain logical expression index: "g"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "h"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=80%,
Dice(Atom pairs)
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Group All Melting Point > 200 C OR Group C Melting Point > 55 C OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 by Eye irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as H-acceptor-path3-H-acceptor AND Nitro-aromatic AND Simple aldehyde by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as No alerts for in vivo mutagenicity OR Primary aromatic amine, hydroxyl amine and its derived esters by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.97
Domain logical expression index: "m"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.84
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 028.474 mg/kg bw
- Quality of whole database:
- Model considered reliable by OECD
Acute toxicity: via inhalation route
Link to relevant study records
- Endpoint:
- acute toxicity: inhalation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other: Acute Rodent Inhalation Toxicity Test
- GLP compliance:
- no
- Test type:
- other:
- Species:
- mouse
- Strain:
- Swiss Webster
- Sex:
- male
- Route of administration:
- inhalation
- Type of inhalation exposure:
- other: Inhalation: Vapor
- Vehicle:
- not specified
- Duration of exposure:
- 4 h
- No. of animals per sex per dose:
- 10
- Control animals:
- not specified
- Sex:
- male
- Dose descriptor:
- LC50
- Effect level:
- 967.83 other: mg/L
- Based on:
- test mat.
- Exp. duration:
- 4 h
- Interpretation of results:
- practically nontoxic
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The LC50 value as predicted by the QSAR model was found to be 967.82989502 mg/L of male Mouse by the inhalation route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the inhalation route within this concentration range
- Executive summary:
The LC50 value as predicted by the QSAR model was found to be 967.82989502 mg/L of male Mouse by the inhalation route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the inhalation route within this concentration range
Reference
The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
("a" and ("b" and "c" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Parametric boundary:The target chemical should have a value of log Kow which is >= -0.857
Domain logical expression index: "c"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.35
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LC50
- Value:
- 967.829
- Quality of whole database:
- Model considered reliable by OECD.
Acute toxicity: via dermal route
Link to relevant study records
- Endpoint:
- acute toxicity: dermal
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 402 (Acute Dermal Toxicity)
- GLP compliance:
- no
- Test type:
- standard acute method
- Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- male
- Type of coverage:
- other: occlusive
- Vehicle:
- not specified
- Duration of exposure:
- unspecified
- Doses:
- unspecified
- Control animals:
- not specified
- Sex:
- male
- Dose descriptor:
- LD50
- Effect level:
- 2 880.8 mg/kg bw
- Based on:
- test mat.
- Interpretation of results:
- practically nontoxic
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The LD50 value as predicted by the QSAR model was found to be 2880.800 mg/kg bw in New Zealand white rabbit by the dermal route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the dermal route within this concentration range
- Executive summary:
The LD50 value as predicted by the QSAR model was found to be 2880.800 mg/kg bw in New Zealand white rabbit by the dermal route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the dermal route within this concentration range
Reference
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a" and ("b" and ( not "c") ) ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and "h" ) )
Domain logical expression index: "a"
Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD
Domain logical expression index: "c"
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 >> Acyl halides (including benzyl and carbamoyl deriv.) OR Acylation >> Direct Acylation Involving a Leaving group >> Anhydrides OR Acylation >> Isocyanates and Related Chemicals OR Acylation >> Isocyanates and Related Chemicals >> Isocyanates OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - aldehydes OR Michael addition >> Polarised Alkenes >> Polarised alkene - cyano OR Michael addition >> Polarised Alkenes >> Polarised alkene - esters OR Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers OR Schiff Base Formers >> Direct Acting Schiff Base Formers >> Mono-carbonyls OR SN2 OR SN2 >> Epoxides and Related Chemicals OR SN2 >> Epoxides and Related Chemicals >> Epoxides OR SN2 >> SN2 reaction at a sulphur atom OR SN2 >> SN2 reaction at a sulphur atom >> Thiols 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 >> Phosphates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Alkyl substituted peroxy esters OR Dialkyl peroxides OR Diethylene glycol ethers OR High boiling EGE's OR Hydroperoxides OR Primary amines OR Propylene glycol ethers OR Secondary amines OR Vinylethers by OECD HPV Chemical Categories
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.27
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.87
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 2 880.8 mg/kg bw
- Quality of whole database:
- Model considered reliable by OECD.
Additional information
Acute toxicity: oral:
No. of studies were reviewed for acute oral toxicity from reliable sources having Klimisch rating 2 .The summary of the results are presented below
Sr.No |
Endpoint |
values |
Species |
Sources |
1 |
LD50 |
2028 mg/kg bw |
Rat |
Predicted data for Target Cas:6635-20-7 |
2 |
LD50 |
2090 mg/kg bw |
Mouse |
Predicted data for Target Cas:6635-20-7 |
3 |
LD50 |
1580 mg/kg bw |
rat |
Experimental data for RA:121-33-5 |
4 |
LDLo |
3000 mg/kg bw |
Rabbit |
Experimental data for RA:121-33-5 |
By applying weight of evidence approach to the target substance 5-Nitrovanillin,the endpoint value was found to vary between LD50 = 1580 mg/kg bw to 2028 mg/kg bw and LDLo = 3000 mg/kg bw thus it is concluded that 5-Nitrovanillin does not exhibits acute toxicity by the oral route. Acute inhalation: The LC50 value as predicted by the QSAR model was found to be 967.82989502 mg/L of male Mouse by the inhalation route. also the supporing value was found to be > 41.7 mg/m³ airi on rat .This values suggests that 5-nitrovanillin shall not exhibit acute toxicity by the inhalation route within this concentration range. Acute Dermal : The LD50 value as predicted by the QSAR model was found to be 2880.800 mg/kg bw in New Zealand white rabbit by the dermal route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the dermal route within this concentration range
Justification for selection of acute toxicity – oral endpoint
The LD50 value as predicted by the QSAR model was found to be 2028.474 mg/Kg bw of Rat by the oral route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the oral route within this concentration range
Justification for selection of acute toxicity – inhalation endpoint
The LC50 value as predicted by the QSAR model was found to be 967.8 mg/L of male Mouse by the inhalation route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the inhalation route within this concentration range
Justification for selection of acute toxicity – dermal endpoint
The LD50 value as predicted by the QSAR model was found to be 2880.800 mg/kg bw in New Zealand white rabbit by the dermal route. This value suggests that 5-nitrovanillin shall not exhibit acute toxicity by the dermal route within this concentration range
Justification for classification or non-classification
From the predictions done by the QSAR model in the absence of available data for target , the predicted values and supporting values indicate that 5-nitrovanillin is not likely to exhibit acute toxicity by the oral, inhalation and dermal route. Thus, this chemical is not classified as causing acute toxicity by the oral, inhalation and dermal route within the concentration ranges mentioned in the results of the prediction by QSAR.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.