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EC number: 264-355-5 | CAS number: 63589-47-9
Repeated dose toxicity: oral
Administrative data
- Endpoint:
- repeated dose toxicity: oral, other
- 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:
- Prediction is done using OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 667 mg/kg bw/day (actual dose received); Estimation for NOAEL for CAS 63589-47-9
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 017
- Bibliographic source:
- OECD QSAR Toolbox version 3.3, 2017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Limit test:
- no
Test material
- Reference substance name:
- 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- EC Number:
- 264-355-5
- EC Name:
- 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- Cas Number:
- 63589-47-9
- Molecular formula:
- C20H26N3O.1/2Cl4Zn
- IUPAC Name:
- 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- Details on test material:
- - Name of test material (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
- Molecular formula: C40H52Cl4N6O2Zn
- Molecular weight: 856.093 g/mol
- Smiles notation: [o+]1c2cc(ccc2nc2ccc(N(CC)CC)cc12)N(CC)CC.[Zn+2].[ClH-].[ClH-].[ClH-].[ClH-].[o+]1c2cc(ccc2nc2c1cc(cc2)N(CC)CC)N(CC)CC
- InChl: 1S/2C20H26N3O.4ClH.Zn/c2*1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;;;;;/h2*9-14H,5-8H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
- Substance type: Organic
- Physical state:
Constituent 1
- Specific details on test material used for the study:
- Name - 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1)
Molecular Weight - 324.445 g/mole
InChI - 1S/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1
Smiles - c1cc(cc2[o+]c3cc(ccc3nc12)N(CC)CC)N(CC)CC
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.
- Analytical verification of doses or concentrations:
- not specified
- Details on analytical verification of doses or concentrations:
- Not specified.
- Duration of treatment / exposure:
- 28 days
- Frequency of treatment:
- Not specified.
Doses / concentrations
- Remarks:
- Not specified.
- No. of animals per sex per dose:
- Not specified.
- Control animals:
- yes, concurrent vehicle
- Details on study design:
- Not specified.
- Positive control:
- Not specified.
Examinations
- Observations and examinations performed and frequency:
- Not specified.
- Sacrifice and pathology:
- Not specified.
- Other examinations:
- Not specified.
- Statistics:
- Not specified.
Results and discussion
Results of examinations
- Clinical signs:
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- not specified
- Neuropathological findings:
- not specified
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Details on results:
- Not specified.
Effect levels
- Key result
- Dose descriptor:
- NOAEL
- Effect level:
- 667.08 mg/kg bw/day (actual dose received)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: No significant effect were observed at this dose .
- Remarks on result:
- other: No toxic effect observed
Target system / organ toxicity
- Critical effects observed:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and ("k"
and "l" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Zinc metal and salts by OECD HPV
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Soluble complexes of Zinc by
US-EPA New Chemical Categories
Domain
logical expression index: "c"
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: "d"
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: "e"
Referential
boundary: The
target chemical should be classified as No alert found OR SN1 >> Iminium
Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary
amines OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >>
Nitrenium Ion formation >> Primary aromatic amine OR SN2 OR SN2 >>
Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and
related >> Epoxides by DNA binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as 4,4'-Diethylaminoethoxyhexestrol
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aromatic amine AND Fused
carbocyclic aromatic AND Fused heterocyclic aromatic AND Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log BCF max which is >= 1.98
log(L/kg wet)
Domain
logical expression index: "l"
Parametric
boundary:The
target chemical should have a value of log BCF max which is <= 3.42
log(L/kg wet)
Applicant's summary and conclusion
- Conclusions:
- The predicted No Observed Adverse Effect Level (NOAEL) for 3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (63589-47-9) is considered to be 667.080mg/Kg bw/day.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, repeated dose oral toxicity was predicted for the test compound3,7-bis(diethylamino)phenoxazin-5-ium tetrachlorozincate (2:1) (63589-47-9). The study assumed the use of male and female Wistar rats in subchronic study of 28days. No significant alterations were noted at the dose level of 667.080mg/Kg bw/day. The predicted No Observed Adverse Effect Level (NOAEL) for compound3,7-bis(diethylamino) phenoxazin-5-ium tetrachlorozincate (2:1) is considered to be 667.080mg/Kg bw/day. Based on this value it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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