Registration Dossier
Registration Dossier
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EC number: 252-242-3 | CAS number: 34841-35-5
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]: 6.39 "Human Health Hazards#Irritation / Corrosion" for 34841-35-5
- 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:
- Prediction is done using QSAR Toolbox version 3.0
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 3'-chloropropiophenone
- EC Number:
- 252-242-3
- EC Name:
- 3'-chloropropiophenone
- Cas Number:
- 34841-35-5
- Molecular formula:
- C9H9ClO
- IUPAC Name:
- 1-(3-chlorophenyl)propan-1-one
- Details on test material:
- SMILES:C(=O)(c1cc(Cl)ccc1)CC
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
- Max. score:
- 6.39
- Reversibility:
- not specified
- Remarks on result:
- other: Not irritating
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: In Domain
(((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and "f" ) and "g" ) and "h" ) and ("i" and "j" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories
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-acylsulphonamides OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes by Protein binding by OASIS v1.1
Domain logical expression index: "d"
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: "e"
Referential boundary: The target chemical should be classified as Aliphatic glycerol monoethers OR Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis
Domain logical expression index: "g"
Similarity boundary:Target: C(=O)(c1cc(Cl)ccc1)CC
Threshold=50%,
Dice(Atom centered fragments)
Domain logical expression index: "h"
Similarity boundary:Target: C(=O)(c1cc(Cl)ccc1)CC
Threshold=50%,
Dice(Atom centered fragments)
Domain logical expression index: "i"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.73
Domain logical expression index: "j"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.94
Applicant's summary and conclusion
- Interpretation of results:
- not classified
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The modified maximum average score (MMAS) of 3'-chloropropiophenone on rabbit is estimated to be 6.39 using QSAR toolbox version 3.0. based on this value it can be considered that 3'-chloropropiophenone is considered to be not eye irritant as per criteria of new CLP regulation.
- Executive summary:
The modified maximum average score (MMAS) of 3'-chloropropiophenone on rabbit is estimated to be 6.39 using QSAR toolbox version 3.0. based on this value it can be considered that 3'-chloropropiophenone is considered to be not eye irritant as per criteria of new CLP regulation.
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