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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Description of key information

Based upon the results obtained for the irritant effect of 5-nitrovanillin; it is concluded that the chemical has the potential to cause skin and eye irritation. These results also support the majority classification on the CLP inventory and hence it can be conlcuded that the predictions are of reliable quality

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records
Reference
Endpoint:
skin irritation: in vivo
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: Close patch test
GLP compliance:
no
Species:
guinea pig
Strain:
not specified
Type of coverage:
not specified
Preparation of test site:
not specified
Vehicle:
not specified
Controls:
not specified
Duration of treatment / exposure:
unspecified
Observation period:
no data
Irritation parameter:
primary dermal irritation index (PDII)
Basis:
mean
Score:
1.83
Reversibility:
no data
Remarks on result:
other: slightly Irritating





The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((((("a" and "b" ) and ("c" and ( not "d") ) ) and ("e" and ( not "f") ) ) and ("g" and ( not "h") ) ) and ("i" and "j" ) )

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"

Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as (N/A) by OECD HPV Chemical Categories

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Gluconates OR High boiling EGE's OR Hydrotrope surfactants OR m,p - Cresols OR Menthols OR Monoethylene glycol ethers OR Oxo alcohols OR Primary amines OR Propylene glycol ethers OR Short chain alkyl methacrylates esters by OECD HPV Chemical Categories

Domain logical expression index: "e"

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: "f"

Referential boundary: The target chemical should be classified as (N/A) OR Acrylates/Methacrylates (Acute toxicity) OR Aliphatic Amines OR Alkoxysilanes OR Anhydrides, Carboxylic acid OR Anilines (Acute toxicity) OR Anionic Surfactants OR Epoxides OR Esters (Acute toxicity) OR Ethylene Glycol Ethers OR Neutral Organics OR Nonionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as 2-Alken-1-als (MA) OR Cinnamaldehydes (MA) OR Highly reactive (GSH) by Protein Binding Potency

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.05

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.96

Interpretation of results:
slightly irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
Based on the results obtained from the QSR model, the primary dermal irritation index (to Guinea pig) gave a score of 1.83 indicating that 5-nitrovannilin shall exhibit slight irritation potential to the skin of guinea pig
Executive summary:

Based on the results obtained from the QSR model, the primary dermal irritation index (to Guinea pig) gave a score of 1.83 indicating that 5-nitrovannilin shall exhibit slight irritation potential to the skin of guinea pig

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (irritating)

Eye irritation

Link to relevant study records
Reference
Endpoint:
eye irritation: in vivo
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:
Principles of method if other than guideline:
The data is predicted by QSAR toolbox version 2.3
GLP compliance:
no
Species:
rabbit
Strain:
other: Unspecified
Vehicle:
not specified
Controls:
not specified
Duration of treatment / exposure:
1-3 days
Number of animals or in vitro replicates:
3
Irritation parameter:
other: The modified maximum average score
Basis:
mean
Score:
29.7
Reversibility:
not specified
Remarks on result:
other: Slightly Irritating





The prediction was based on dataset comprised from the following descriptors: MMAS
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 ( not "e") ) ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and ("j" and "k" ) )

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 Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acrylates (MA) OR Alkyl 2-alkenoates (MA) OR Highly reactive (GSH) OR Methacrylates (MA) OR Moderately reactive (GSH) OR Slightly reactive (GSH) by Protein Binding Potency

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as MA: Direct acylation involving a leaving group OR MA: Interchange reaction with sulphur containing compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR N-acylamides OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as No alerts for in vivo mutagenicity by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.212

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.61

Interpretation of results:
Category II
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
Based on the results obtained from the QSR model, the modified maximum average score (to rabbit) gave a score of 29.7 indicating that 5-nitrovannilin shall exhibit irritation potential to the eye of rabbit
Executive summary:

Based on the results obtained from the QSR model, the modified maximum average score (to rabbit) gave a score of 29.7 indicating that 5-nitrovannilin shall exhibit irritation potential to the eye of rabbit

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (irritating)

Additional information

Skin irritation

Based on studies were reviewed for skin irritation from reliable sources having Klimish rating 2 and 4 considering weight of evidence approach.

 

The summary of the results are presented below

 

Sr.No

Irritation Parameter

Species

Interpretation of results

Sources

1

Overall irritation score

Human

Irritating

Predicted data for Target Cas :6635-20-7

2

Primary irritation index (PII)

Guinea pig

Slight irritating

Predicted data for Target Cas :6635-20-7

3

Overall irritation score

Guinea pig

Slightly irritating

Experimental data for RA cas :121-33-5

 

Based on the results presented in above table, it is concluded that the substance 5-nitrovanillin was found to be irritating (Slightly) to the skin of human & Guinea pig. The acidic pH of 3.69 also supports the same. Thus based on these results it can be concluded that 5-nitrovanillin does classified as skin irritant -2 as per the CLP regulation.

Eye irritation

Based on studies were reviewed for eye irritation from reliable sources having Klimish rating 2 and 4 considering weight of evidence approach.

 

The summary of the results are presented below

 

Sr.No

Irritation Parameter

Species

Interpretation of results

Sources

1

MMAS(modified maximum average score (MMAS))

Rabbit

Slightly irritating

Predicted data for Target Cas :6635-20-7

2

Overall irritation score

Rabbit

Slightly irritating

Experimental data for RA cas :121-33-5

 

 

Based on the results presented in above table,it is concluded that the substance 5-nitrovanillin was found to be not irritating to the eyes of rabbit. Thus based on these results it can be concluded that 5-nitrovanillin is considered to be irritating(slightly) to eyes in category II as per the CLP regulation.

Justification for selection of skin irritation / corrosion endpoint:

Based on the results obtained from the QSR model, the primary dermal irritation index (to Guinea pig) gave a score of 1.83 indicating that 5-nitrovannilin shall exhibit slight irritation potential to the skin of guinea pig

Justification for selection of eye irritation endpoint:

Based on the results obtained from the QSR model, the modified maximum average score (to rabbit) gave a score of 29.7 indicating that 5-nitrovannilin shall exhibit irritation potential to the eye of rabbit

Effects on skin irritation/corrosion: slightly irritating

Effects on eye irritation: irritating

Justification for classification or non-classification

Based upon the results obtained for the irritant effect of 5-nitrovanillin; it is concluded that the chemical has the potential to cause skin and eye irritation. These results also support the majority classification on the CLP inventory and hence it can be conlcuded that the predictions are of reliable quality. Thus, 5 -nitrovanillin is classified as a chemical causing skin and eye irritation