Registration Dossier
Registration Dossier
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EC number: 204-200-0 | CAS number: 117-61-3
Toxicity to reproduction
Administrative data
- Endpoint:
- two-generation reproductive toxicity
- Remarks:
- based on test type (migrated information)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- R: QSAR Toolbox 3.1: 1,17E3 mg/kg/day; Estimation for LOEL for CAS 117-61-3
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 013
- Bibliographic source:
- QSAR Toolbox version 3.1
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- The prediction done by using QSAR Toolbox version 3.1
- GLP compliance:
- no
Test material
- Reference substance name:
- Benzidine-2,2'-disulphonic acid
- EC Number:
- 204-200-0
- EC Name:
- Benzidine-2,2'-disulphonic acid
- Cas Number:
- 117-61-3
- Molecular formula:
- C12H12N2O6S2
- IUPAC Name:
- 4,4'-diamino-[1,1'-biphenyl]-2,2'-disulfonic acid
- Details on test material:
- SMILES:c1(-c2c(S(=O)(=O)O)cc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Constituent 1
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- male/female
Administration / exposure
- Route of administration:
- oral: unspecified
- Type of inhalation exposure (if applicable):
- not specified
- Vehicle:
- not specified
- Duration of treatment / exposure:
- Unspecified
- Frequency of treatment:
- no data
- No. of animals per sex per dose:
- no data
Results and discussion
Results: P0 (first parental generation)
Effect levels (P0)
- Dose descriptor:
- other: not specified
- Based on:
- other: not specified
- Sex:
- not specified
- Basis for effect level:
- other: not specified
- Remarks on result:
- other: not specified
Target system / organ toxicity (P0)
- Critical effects observed:
- not specified
- System:
- other: not specified
- Organ:
- not specified
Results: F2 generation
Effect levels (F2)
- Dose descriptor:
- LOEL
- Generation:
- F2
- Effect level:
- 1 171.775
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- other: not specified
- Remarks on result:
- other: not specified
Target system / organ toxicity (F2)
- Critical effects observed:
- not specified
- System:
- other: not specified
- Organ:
- not specified
Overall reproductive toxicity
- Reproductive effects observed:
- not specified
- Treatment related:
- not specified
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: LOEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((("a"
and ("b"
and (
not "c")
)
)
and "d" )
and ("e"
and "f" )
)
Domain
logical expression index: "a"
Similarity
boundary:Target:
c1(-c2c(S(=O)(=O)O)cc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom pairs)
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at a
sp2 carbon atom OR SN2 >> SN2 reaction at a sp2 carbon atom >> Polarised
alkenes with a halogen leaving group OR SN2 >> SN2 reaction at sp3
carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates
and related chemicals OR SN2 >> SN2 reaction at sp3 carbon atom >>
Thiophosphates by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis
Domain
logical expression index: "e"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.64
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.0327
Applicant's summary and conclusion
- Conclusions:
- The lowest observed effect level (LOEL) in Rat F2 generation male/female; as predicted by the QSAR model was found to be 1171.77mg/kg/day. Thus, it can be concluded that below this dose level benzidine-2,2'-disulphonic acid shall not exhibit reproductive toxicity to the male and female rats
- Executive summary:
The lowest observed effect level (LOEL) in Rat F2 generation male/female; as predicted by the QSAR model was found to be 1171.77mg/kg/day. Thus, below this dose level it can be concluded that benzidine-2,2'-disulphonic acid shall not exhibit reproductive toxicity to the male and female rats
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