5-nitrovanillin

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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: Estimated data

Principles of method if other than guideline:

The data is predicted by QSAR Toolbox version 2.3

GLP compliance:

no

Type of study:

guinea pig maximisation test

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Route:

other: unspecified

Vehicle:

no data

Concentration / amount:

no data

Route:

other: unspecified

Vehicle:

no data

Concentration / amount:

no data

Reading:

1st reading

Group:

test chemical

Clinical observations:

Not Sensitizing

Remarks on result:

other: Reading: 1st reading. Group: test group. Clinical observations: Not Sensitizing.

The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode 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 ("h" and ( not "i") ) ) and "j" ) and "k" ) and "l" ) and ("m" and "n" and ( not ("o" and "p" ) ) ) )

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=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

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: "d"

Referential boundary: The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aryl substituted peroxy esters OR m,p - Cresols OR Primary amines by OECD HPV Chemical Categories

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Alkyl 2-alkenoates (MA) OR Moderately reactive (GSH) OR Substituted 1-Alken-3-ones (MA) by Protein Binding Potency

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "l"

Similarity boundary:Target: c1(OC)c(O)c(N(=O)=O)cc(C=O)c1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.03

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.55

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

In the Guinea pig maximization test, as predicted by the QSAR model, the chemical 5-nitrovanillin was found to be non-sensitizing to the skin of guinea pig.

Executive summary:

In the Guinea pig maximization test, as predicted by the QSAR model, the chemical 5-nitrovanillin was found to be non-sensitizing to the skin of guinea pig.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Based on studies were reviewed for skin sensitization with Klimish rating 2 & 4 for the target substance for CAS: 6635-20-7 considering weight of evidence approach.

The results for target as well as analogues are summarized as follows:

Sr.No	Type of study	Species	Interpretation of results	Sources
1	Guinea pig maximisation test	guinea pig	Not sensitizing	Predicted data for target CAS: 6635-20-7
2	Guinea pig maximisation test	guinea pig	Not sensitizing	Predicted data for target CAS: 6635-20-7
3	Modified Buehler test and guinea pig Patch test	guinea pig	Not Sensitising	publication data for RA CAS: 121-33-5

 

Based on the studies summarized in the above table for substance 5-nitrovanillin,the endpoint results showed negative sensitization effect to guinea pig thus it is concluded that 5-nitrovanillin was found to be a non sensitizing to skin . Thus 5-nitrovanillin is considered to be not classified to skin sensitization

Justification for selection of skin sensitisation endpoint:

In the Guinea pig maximization test, as predicted by the QSAR model, the chemical 5-nitrovanillin was found to be non-sensitizing to the skin of guinea pig.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

In the Guinea pig maximization test, as predicted by the QSAR model, the chemical 5-nitrovanillin was found to be non-sensitizing to the skin of guinea pig.

Also the supporting study shows negative results for skin sensitization . Thus, 5 -nitrovanillin is not classifed as a skin sensitizing chemical. This classification is also in agreement with the majority classification in the CLP inventory