Registration Dossier
Registration Dossier
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EC number: 204-363-8 | CAS number: 120-00-3
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:
- R: QSAR Toolbox 3.1: 1,03; Estimation for Primary Irritation Index for CAS 120-00-3
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
- GLP compliance:
- no
Test material
- Reference substance name:
- 4'-amino-2',5'-diethoxybenzanilide
- EC Number:
- 204-363-8
- EC Name:
- 4'-amino-2',5'-diethoxybenzanilide
- Cas Number:
- 120-00-3
- Molecular formula:
- C17H20N2O3
- IUPAC Name:
- 4'-amino-2',5'-diethoxybenzanilide
- Details on test material:
- SMILES:C(=O)(c1ccccc1)Nc1c(OCC)cc(N)c(OCC)c1
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- not specified
Test system
- Type of coverage:
- occlusive
- Preparation of test site:
- not specified
- Vehicle:
- not specified
- Controls:
- not specified
- Duration of treatment / exposure:
- no data
- Number of animals:
- unspecified
Results and discussion
In vivo
Results
- Irritation parameter:
- primary dermal irritation index (PDII)
- Basis:
- mean
- Score:
- 1.03
- Reversibility:
- no data
- Remarks on result:
- other: Slightly irriitating
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: Out of Domain
((("a" and "b" ) and ("c" and ( not "d") ) ) and ("e" and "f" ) )
Domain logical expression index: "a"
Similarity boundary:Target: C(=O)(c1ccccc1)Nc1c(OCC)cc(N)c(OCC)c1
Threshold=50%,
Dice(Atom pairs)
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Group All Melting Point > 200 C AND Group CN Melting Point > 180 C AND Group CN Molecular Weight > 290 g/mol AND Group CN Vapour Pressure < 0.001 Pa by Skin irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as (!Undefined)Group C Surface Tension > 62 mN/m OR (!Undefined)Group CNS Surface Tension > 62 mN/m OR Group C Melting Point > 55 C OR Group C Vapour Pressure < 0.0001 Pa OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CNS log Kow < 0.5 OR Group CNS Melting Point > 120 C OR Group CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.64
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.61
Applicant's summary and conclusion
- Interpretation of results:
- slightly irritating
- Remarks:
- Migrated information primary dermal irritation index 1.03 Criteria used for interpretation of results: EU
- Conclusions:
- By primary dermal irritation index (PDII) from QSAR, skin irritation score of 4'-amino-2',5'-diethoxybenzanilide was estimated as 1.03.Based on this score 4'-amino-2',5'-diethoxybenzanilide was found to be Slightly irritating to the rabbit skin .
- Executive summary:
By primary dermal irritation index (PDII) from QSAR, skin irritation score of 4'-amino-2',5'-diethoxybenzanilide was estimated as 1.03.Based on this score 4'-amino-2',5'-diethoxybenzanilide was found to be Slightly irritating to the rabbit skin .
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