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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Toxicity to reproduction

Currently viewing:

Administrative data

Endpoint:
two-generation reproductive toxicity
Remarks:
based on test type (migrated information)
Type of information:
(Q)SAR
Adequacy of study:
supporting 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 "Relative ERBA" 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: lamb;NoAssay;Rat;human
Strain:
not specified
Sex:
not specified

Administration / exposure

Route of administration:
oral: unspecified
Type of inhalation exposure (if applicable):
not specified
Vehicle:
not specified

Results and discussion

Results: P0 (first parental generation)

Effect levels (P0)

Dose descriptor:
other: "Relative ERBA"
Effect level:
0.032
Based on:
test mat.
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:
other: not specified
Generation:
other: not specified
Based on:
not specified
Sex:
not specified
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: "Relative ERBA"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(((((("a" and "b" ) and ("c" and ( not "d") ) ) and "e" ) and "f" ) and "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 Acetates AND MA: Direct Acylation Involving a Leaving group AND Mechanistic Domain: Acylation by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acyl halides (including benzyl and carbamoyl deriv.) OR Allyl acetates and related chemicals OR MA: Direct Acting Schiff Base Formers OR MA: Polarised Alkenes OR MA: Quinones and Quinone-type Chemicals OR MA: SN2 reaction at a nitrogen atom OR MA: SN2 reaction at a sulphur atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 OR Mono-carbonyls OR Nitrosoureas (carbon) OR Nitrosoureas (nitrogen) OR No alert found OR Polarised alkene - nitro OR Pyranones (and related nitrogen chemicals) OR Quinone-diimine OR Sulfoxides of disulfides by Protein binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (original)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.12

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.92

Applicant's summary and conclusion

Conclusions:
The relative ERBA score for phthalylsulfathiazole was estimated to be 0.032
Executive summary:

The relative ERBA score for phthalylsulfathiazole was estimated to be 0.032