Registration Dossier
Registration Dossier
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EC number: 205-569-0 | CAS number: 142-88-1
Eye irritation
Administrative data
- Endpoint:
- eye 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:
- [R]: 20.9 "Human Health Hazards#Irritation / Corrosion" for 142-88-1
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox Version 3.0
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- QSAR prediction is done using QSAR Toolbox Version 3.0
- GLP compliance:
- not specified
Test material
- 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
Constituent 1
Test animals / tissue source
- Species:
- rabbit
- Strain:
- not specified
Test system
- Vehicle:
- not specified
Results and discussion
In vivo
Results
- Irritation parameter:
- other: MMAS
- Basis:
- mean
- Score:
- 20.9
- Reversibility:
- not specified
- Remarks on result:
- other: Not irritaing to eyes
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: Out of 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: 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 Michael addition 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 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds 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-haloalkanes OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes 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 Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye 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 >= 0.213
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is <= 1.74
Applicant's summary and conclusion
- Interpretation of results:
- not classified
- Remarks:
- Migrated information 20.9 Criteria used for interpretation of results: EU
- Conclusions:
- Based on the predicted MMAS score on rabbit eyes for piperazine adipate is estimated to be 20.9. Based on this value it can concluded that piperazine adipate is not classified as irritating to eyes as per the criteria of new CLP regulation and also MMAS value is less than 25.
- Executive summary:
Based on the predicted MMAS score on rabbit eyes for piperazine adipate is estimated to be 20.9. Based on this value it can concluded that piperazine adipate is not classified as irritating to eyes as per the criteria of new CLP regulation and also MMAS value is less than 25.
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