Registration Dossier
Registration Dossier
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EC number: 421-450-8 | CAS number: 154702-15-5
Acute Toxicity: dermal
Administrative data
- Endpoint:
- acute toxicity: dermal
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 3.55E3 mg/kg; Estimation for LD50 for CAS 154702-15-5
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 015
- Bibliographic source:
- SSS QSAR Prediction Team
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: The prediction is done using QSAR Toolbox version 3.3
- Principles of method if other than guideline:
- No guideline stated in report, but method used is similar to OECD TG 402
- GLP compliance:
- not specified
- Test type:
- standard acute method
Test material
- Reference substance name:
- -
- EC Number:
- 421-450-8
- EC Name:
- -
- Cas Number:
- 154702-15-5
- Molecular formula:
- C44H59N7O5
- IUPAC Name:
- Bis(2-ethylhexyl) 4,4’-{6-[4-tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyldiimino}dibenzoate
- Reference substance name:
- benzoic acid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazin e-2,4-diyl]diimino]bis-, 1,1'-bis(2-ethylhexyl) ester
- IUPAC Name:
- benzoic acid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazin e-2,4-diyl]diimino]bis-, 1,1'-bis(2-ethylhexyl) ester
- Details on test material:
- CAS No.: 154702-15-5
EC No.: 421-450-8
Substance Name: benzoic acid,4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-, 1,1'-bis(2-ethylhexyl) ester
SMILES:CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
Constituent 1
Constituent 2
Test animals
- Species:
- rabbit
- Strain:
- New Zealand White
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- No data Available
Administration / exposure
- Type of coverage:
- occlusive
- Vehicle:
- unchanged (no vehicle)
- Details on dermal exposure:
- No data Available
- Duration of exposure:
- 24 h
- Doses:
- 1900, 3550 and 6390 mg/kg
- No. of animals per sex per dose:
- 10 (sex not specified)
- Control animals:
- not specified
- Details on study design:
- No data available
- Statistics:
- No data available
Results and discussion
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 3 551.85 mg/kg bw
- Based on:
- test mat.
- Mortality:
- No data available
- Clinical signs:
- No data available
- Body weight:
- No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a" or "b" or "c" ) and "d" ) and ("e" and ( not "f") ) ) and ("g" and "h" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain by DNA binding by OASIS v.1.3
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3
Domain logical expression index: "d"
Similarity boundary:Target: CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Aromatic compound AND Carbonic acid derivative AND Carboxylic acid amide AND Carboxylic acid derivative AND Carboxylic acid ester AND Carboxylic acid sec. amide by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Acetal OR Alcohol OR Amine OR Anion OR Carboxylic acid OR Carboxylic acid prim. amide OR Carboxylic acid salt OR Carboxylic acid tert. amide OR Cation OR CO2 derivative (general) OR Dialkylether OR Diarylether OR Ether OR Heterocyclic compound OR Hydroxy compound OR Lactone OR No functional group found OR Phenol OR Primary aliphatic amine OR Primary amine OR Secondary aliphatic amine OR Secondary amine OR Secondary aromatic amine OR Sulfenic acid derivative OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "g"
Parametric boundary:The target chemical should have a value of log Kow which is >= 5.81
Domain logical expression index: "h"
Parametric boundary:The target chemical should have a value of log Kow which is <= 20.1
Applicant's summary and conclusion
- Interpretation of results:
- not classified
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The median lethal dose (LD50) value of the test substance benzoic acid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester in rabbits was estimated to be 3551.849609375 mg/kg bw.
- Executive summary:
The acute toxicity of benzoic acid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester by oral route was estimated using QSAR Toolboox version 3.3
The median lethal dose (LD50) value of the test substance benzoic acid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester in rabbits was estimated to be 3551.849609375 mg/kg bw. Considering the CLP Criteria for classification of the substance, it is concluded that benzoic acid, 4,4'-[[6-[[4-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-1,3,5-triazine-2,4-diyl]diimino]bis-,1,1'-bis(2-ethylhexyl) ester is not classified for acute dermal toxicity to rabbits.
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