Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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:
2015
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

Constituent 1
Chemical structure
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
Constituent 2
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

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.