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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:
2012
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

Constituent 1
Chemical structure
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

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.