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EC number: 201-627-4 | CAS number: 85-73-4
Developmental toxicity / teratogenicity
Administrative data
- Endpoint:
- developmental toxicity
- 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 2.3.0.1132 prediction for LOEL read across evaluation for 85-73-4
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- Bibliographic source:
- QSAR Toolbox version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 2.3.
- GLP compliance:
- no
Test material
- Reference substance name:
- Phthalylsulfathiazole
- EC Number:
- 201-627-4
- EC Name:
- Phthalylsulfathiazole
- Cas Number:
- 85-73-4
- Molecular formula:
- C17H13N3O5S2
- IUPAC Name:
- 2-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid
- Test material form:
- other: amorphous
- Details on test material:
- - Name of test material : phthalylsulfathiazole
- Molecular formula : C17H13N3O5S2
- Substance type: Organic
- Physical state: Solid
Constituent 1
Test animals
- Species:
- other: Rattus norvegicus
- Strain:
- not specified
Administration / exposure
- Route of administration:
- oral: unspecified
- Type of inhalation exposure (if applicable):
- not specified
- Vehicle:
- not specified
- Analytical verification of doses or concentrations:
- not specified
Results and discussion
Results: maternal animals
Effect levels (maternal animals)
- Remarks on result:
- not measured/tested
Results (fetuses)
Effect levels (fetuses)
- Dose descriptor:
- LOEL
- Effect level:
- 441.95 other: mg/kg/day
- Based on:
- test mat.
- Sex:
- not specified
- Basis for effect level:
- other: fetotoxicity
- Remarks on result:
- other: not specified
Fetal abnormalities
- Abnormalities:
- not specified
- Localisation:
- other: not specified
- Description (incidence and severity):
- not specified
Overall developmental toxicity
- Developmental 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: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
and "b" )
and "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and "i" )
)
Domain
logical expression index: "a"
Similarity
boundary:Target:
C(=O)(O)c1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NC=CS3)cc2)cccc1
Threshold=50%,
Dice(Atom pairs)
Domain
logical expression index: "b"
Similarity
boundary:Target:
C(=O)(O)c1c(C(=O)Nc2ccc(S(=O)(=O)NC3=NC=CS3)cc2)cccc1
Threshold=60%,
Dice(Atom pairs)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extension)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group OR Non binder, MW>500 by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Aliphatic halides OR Aliphatic
tertiary amines OR Arenes OR Aromatic nitro OR MA: Iminium Ion Formation
OR MA: Nitrenium Ion Formation OR MA: P450 Mediated Activation to
Isocyanates or Isothiocyanates OR MA: P450 Mediated Activation to
Quinones and Quinone-type Chemicals OR MA: SN2 at an sp3 Carbon atom OR
Mechanistic Domain: Acyalation OR Mechanistic Domain: Michael addition
OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Sulfonylureas
OR Tertiary aromatic amine by DNA binding by OECD
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.55
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.12
Applicant's summary and conclusion
- Conclusions:
- The fetotoxicity LOEL (Lowest observed effect level) of phthalylsulfathiazole in Rattus norvegicus by oral exposure was observed at a dose concentration of 441.9496 mg/kg/day .
- Executive summary:
The fetotoxicity LOEL (Lowest observed effect level) of phthalylsulfathiazole in Rattus norvegicus by oral exposure was observed at a dose concentration of 441.9496 mg/kg/day . This indicates that phthalylsulfathiazole shall not exhibit toxic effect to Rattus norvegicus by the oral route below the above mention dose.
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