Piperazine adipate

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: Prediction report

Title:

26.12.2012 17:08 [R]: 1.63 "Human Health Hazards#Irritation / Corrosion" for 142-88-1

Author:

Sustainability Support Services (Europe) AB

Year:

2012

Bibliographic source:

QSAR Toolbox Version 3.0

Materials and methods

Test guideline

Guideline:

other: other guideline:;OECD Guideline 404 (Acute dermal irritation / corrosion)

Principles of method if other than guideline:

QSAR prediction is done using the OECD QSAR Toolbox Version 3.0

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

Piperazine adipate

EC Number:

205-569-0

EC Name:

Piperazine adipate

Cas Number:

142-88-1

Molecular formula:

C6H10O4.C4H10N2

IUPAC Name:

piperazine adipate

Details on test material:

SMILES:C(=O)(O)CCCCC(=O)O_C1CNCCN1

Test animals

Species:

other: Human;Rabbit

Strain:

not specified

Test system

Type of coverage:

other: occlusive;Open

Preparation of test site:

not specified

Vehicle:

not specified

Results and discussion

In vivo

Results

Irritation parameter:

overall irritation score

Score:

1.63

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 ( not "e") ) ) and "f" ) and ("g" and ( not "h") ) ) and ("i" and "j" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)CCCCC(=O)O_C1CNCCN1
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 >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents 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 Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Organic peroxy compounds 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 >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-activated haloalkanes OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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 by Protein binding by OECD

Domain logical expression index: "f"

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: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aliphatic acids and (Met)acrylic acids OR Alkylalkanol-amines OR Aromatic amines OR Esters including acrylic and methacrylic esters OR Ketones OR Phenols OR Sulfonic acids or their salts by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.492

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.202

Applicant's summary and conclusion

Interpretation of results:

slightly irritating

Remarks:

Migrated information 1.63 Criteria used for interpretation of results: EU

Conclusions:

The predicted primary irritation index value of piperazine adipate for human and rabitt species comes to be 1.62. Based on this value it can be concluded that piperazine adipate is slightly irritaing to skin. But since this prediction has not complete information on the score it can be considered to be not classified substnace in absense of complete details.

Executive summary:

The predicted primary irritation index value of piperazine adipate for human and rabitt species comes to be 1.62. Based on this value it can be concluded that piperazine adipate is slightly irritaing to skin. But since this prediction has not complete information on the score it can be considered to be not classified substnace in absense of complete details.