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Short-term toxicity to aquatic invertebrates

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Administrative data

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 LC50 read across evaluation for 63450-43-1
Author:
Sustainability Support Services (Europe) AB
Year:
2013
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:
Sodium 3-methylsulphanilate
EC Number:
264-172-0
EC Name:
Sodium 3-methylsulphanilate
Cas Number:
63450-43-1
Molecular formula:
C7H9NO3S.Na
IUPAC Name:
sodium 3-methylsulphanilate
Details on test material:
- Name of test material: sodium 3-methylsulphanilate
- Substance type:organic
- Physical state:solid

Sampling and analysis

Analytical monitoring:
not specified

Test solutions

Vehicle:
not specified

Test organisms

Test organisms (species):
Daphnia magna

Study design

Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h

Test conditions

Test temperature:
21-25 deg.C
Reference substance (positive control):
not specified

Results and discussion

Effect concentrations
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
352.06 mg/L
Nominal / measured:
meas. (not specified)
Conc. based on:
test mat.
Basis for effect:
mortality

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(((((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and "h" ) and "i" ) and ("j" and ( not "k") ) ) and "l" ) and ("m" and "n" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as alpha,beta - unsaturated functional compounds OR Aromatic amines OR Isothiocyanates OR MA: Direct acylation involving a leaving group OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 Carbon atom OR MA: Radical mechanism by ROS formation OR MA: ROS formation after GSH depletion OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR Monohaloarenes with Electron-Withdrawing Substituents OR Nitro compounds OR Phosphates and Their Derivatives by DNA binding by OASIS

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Isocyanates and isothiocyanates OR MA: Acyl transfer via nucleophilic addition reaction OR MA: Interchange reaction with sulphur containing compounds OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as MA: Direct Acting Schiff Base Formers OR Mechanistic Domain: Schiff Base Formers OR Mono-carbonyls by Protein binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No alerts for carcinogenic activity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Halogenated benzene (Nongenotox) OR Structural alert for nongenotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "l"

Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.44

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.6

Applicant's summary and conclusion

Conclusions:
Considering the CLP Criteria for aquatic classification of the substance, it is concluded that sodium 3-methylsulphanilate does not exhibit short term toxicity to aquatic invertebrates (Daphnia magna).
Executive summary:

The lethal concentration (LC50) value of sodium 3-methylsulphanilate in Daphnia magna in a 48 hr study on mortality effect was found to be 352.05mg/L .Thus, considering the CLP Criteria for aquatic classification of the substance, it is concluded that sodium 3-methylsulphanilate does not exhibit short term toxicity to aquatic invertebrates (Daphnia magna).