5-nitrovanillin

Endpoint summary

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

Reference

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.

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

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

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

Reference

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

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

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

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

Reference

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.

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

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

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.