Registration Dossier
Registration Dossier
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EC number: 240-006-2 | CAS number: 15876-40-1
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is predicted using OECD QSAR toolbox version 3.4 and the supporting QMRF report has been attached
Data source
Reference
- Reference Type:
- other: estimated data
- Title:
- [R]: 506 mg/kg; Estimation for LD50 for CAS 15876-47-8
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 017
- Bibliographic source:
- OECD QSAR version 3.4 with log Kow as the primary prediction
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: estimated
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
Test material
- Reference substance name:
- Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
- EC Number:
- 240-006-2
- EC Name:
- Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
- Cas Number:
- 15876-40-1
- Molecular formula:
- C27H32N2O6S2.1/3Al
- IUPAC Name:
- Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
- Details on test material:
- - IUPAC Name: Hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, aluminium salt
- Mol. formula: C27H32N2O6S2.1/3Al
- Molecular Weight: 1658.0277 g/mole
- Smiles: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[Al+3]
- InChI: 1S/3C27H32N2O6S2.Al/c3*1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h3*9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;;;+3/p-3
Constituent 1
- Specific details on test material used for the study:
- - IUPAC Name: Hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, aluminium salt
- Mol. formula: C27H32N2O6S2.1/3Al
- Molecular Weight: 1658.0277 g/mole
- Smiles: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[Al+3]
- InChI: 1S/3C27H32N2O6S2.Al/c3*1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h3*9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;;;+3/p-3
Test animals
- Species:
- rat
- Strain:
- Wistar
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- not specified
Administration / exposure
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 506 mg/kg
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
Results and discussion
- Preliminary study:
- not specified
Effect levels
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 506 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50% mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
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" or "d" or "e" )
and ("f"
and "g" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Sulfonic acid by Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene AND Ammonium salt AND
Aromatic amine AND Aryl AND Overlapping groups AND Sulfonic acid by
Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND
Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous
sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur
{v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic
attach [-SO2-O] by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amine AND Anion AND Aromatic
compound AND Cation AND Sulfonic acid AND Sulfonic acid derivative AND
Tertiary amine AND Tertiary mixed amine by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "e"
Similarity
boundary:Target:
CCN(CC)c1ccc(C(=C2C=CC(=N{+}(CC)CC)C=C2)c2ccc(S(=O)(=O)O{-})cc2S(O)(=O)=O)cc1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.418
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.49
Applicant's summary and conclusion
- Interpretation of results:
- Category 4 based on GHS criteria
- Remarks:
- Migrated information
- Conclusions:
- LD50 was estimated to be 506 mg/kg bw when male and female Wistar rats were treated with Hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, aluminium salt via oral gavage route.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for Hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, aluminium salt (15876-40-1). LD50 was estimated to be 506 mg/kg bw when male and female Wistar rats were treated with Hydrogen (4-(4-(diethylamino)-2',4'-disulphonatobenzhydrylidene)cyclohexa-2,5-dien-1-ylidene)diethylammonium, aluminium salt via oral gavage route.
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