Phthalylsulfathiazole

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:

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

Test material information

Constituent 1

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.