Benzylhydrazine dihydrochloride

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

25.12.2012 17:11 [R]: 1.14 "Human Health Hazards#Irritation / Corrosion" for 20570-96-1

Author:

Sustainability Support Services (Europe) AB

Year:

2012

Bibliographic source:

QSAR Toolbox version 3.0

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: other guideline:;OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

Principles of method if other than guideline:

Data is predicted by QSAR toolbox version 3.0

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Benzylhydrazine dihydrochloride

EC Number:

243-887-1

EC Name:

Benzylhydrazine dihydrochloride

Cas Number:

20570-96-1

Molecular formula:

C7H10N2.2ClH

IUPAC Name:

benzylhydrazine dihydrochloride

Details on test material:

Substance name - Benzylhydrazine dihydrochloride
Substance type : organic
Molecular Formula: C7H10N2
SMILES:c1(CNN)ccccc1_Cl_Cl

Test animals

Species:

rabbit

Test system

Type of coverage:

semiocclusive

Vehicle:

unchanged (no vehicle)

Controls:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.14

Reversibility:

no data

Remarks on result:

other: Slightly irritating

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
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(CNN)ccccc1_Cl_Cl
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 OASIS v1.1

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 >> N-acylamides OR Michael addition OR Michael addition >> a,b-unsaturated carbonyl compounds OR Michael addition >> a,b-unsaturated carbonyl compounds >> a,b-unsatuarted aldehydes OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes OR SN2 >> Nucleophilic substitution on benzylic carbon atom OR SN2 >> Nucleophilic substitution on benzylic carbon atom >> alpha-activated benzyls by Protein binding by OASIS v1.1

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Hydrazines,hydrazonium salts AND Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Aromatic amines OR Ketones OR Phenols OR Primary and secondary aliphatic amines OR Sulfonic acids or their salts OR Tertiary aliphatic amine by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.533

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.44

Applicant's summary and conclusion

Interpretation of results:

slightly irritating

Remarks:

Migrated information 1.14 Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of Benzylhydrazine dihydrochloride was estimated as 1.14.

Executive summary:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of Benzylhydrazine dihydrochloride was estimated as 1.14.Based on this score Benzylhydrazine dihydrochloride was found to be slightly irritating to the rabbit skin and thus will be considered for skin irritation is category 2.