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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Toxicological information

Skin irritation / corrosion

Currently viewing:

Administrative data

Endpoint:
skin irritation: in vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from OECD recommended QSAR toolbox
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
[R]: not irritating; Estimation for Irritation / Corrosion for CAS 2353-45-9
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: as below
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Dihydrogen (ethyl)[4-[4-[ethyl(3-sulphonatobenzyl)amino](4-hydroxy-2-sulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, disodium salt
EC Number:
219-091-5
EC Name:
Dihydrogen (ethyl)[4-[4-[ethyl(3-sulphonatobenzyl)amino](4-hydroxy-2-sulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, disodium salt
Cas Number:
2353-45-9
Molecular formula:
C37H36N2O10S3.2Na
IUPAC Name:
disodium 2-({4-[ethyl(3-sulfonatobenzyl)amino]phenyl}{4-[ethyl(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl)-5-hydroxybenzenesulfonate
Details on test material:
- Name of test material (as cited in study report): dihydrogen (ethyl)[4-[4-[ethyl(3-sulphonatobenzyl)amino](4-hydroxy-2-sulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, disodium salt- Molecular formula: C37H34N2Na2O10S3- Molecular weight: 810.88gm/mol- Substance type: Organic- Physical state: Solid- SMILES:CCN(Cc1cccc(S(=O)(=O)O{-}.[Na]{+})c1)c1ccc(C(=C2C=CC(=N{+}(CC)Cc3cccc(S(=O)(=O)O{-})c3)C=C2)c2ccc(O)cc2S(=O)(=O)O{-}.[Na]{+})cc1

Test animals

Species:
rabbit
Strain:
Himalayan

Test system

Type of coverage:
semiocclusive
Preparation of test site:
abraded
Vehicle:
unchanged (no vehicle)
Controls:
yes, concurrent no treatment
Amount / concentration applied:
- Amount(s) applied: 500 mg
Duration of treatment / exposure:
24 hrs
Observation period:
24, 48, 72 Hours
Number of animals:
6

Results and discussion

In vivo

Results
Irritation parameter:
overall irritation score
Basis:
mean
Time point:
other: 72 hrs
Reversibility:
no data
Remarks on result:
other: Not irritating

Any other information on results incl. tables

Estimation method: Takes mode 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 SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

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 No alert found by Protein binding by OECD

Domain logical expression index: "d"

Similarity boundary:Target: CCN(Cc1cccc(S(=O)(=O)O{-}.[Na]{+})c1)c1ccc(C(=C2C=CC(=N{+}(CC)Cc3cccc(S(=O)(=O)O{-})c3)C=C2)c2ccc(O)cc2S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND Group All log Kow < -3.1 AND Group All Melting Point > 200 C AND Group All Molecular Weight > 650 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Group All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous Solubility < 0.00002 g/L by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.52

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.85

Applicant's summary and conclusion

Interpretation of results:
not classified
Remarks:
Migrated informationCriteria used for interpretation of results: EU
Conclusions:
Dihydrogen (ethyl)[4-[4-[ethyl(3-sulphonatobenzyl)amino](4-hydroxy-2-sulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, disodium salt is estimated to be not irritating to rabbit skin.
Executive summary:

Dihydrogen (ethyl)[4-[4-[ethyl(3-sulphonatobenzyl)amino](4-hydroxy-2-sulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, disodium salt is estimated to be not irritating to rabbit skin.