Sodium 3-methylsulphanilate

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

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 NOEC 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:

OECD Guideline 201 (Alga, Growth Inhibition Test)

GLP compliance:

no

Test material

Test material information

Constituent 1

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):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Study design

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Test conditions

Reference substance (positive control):

not specified

Results and discussion

Effect concentrations

Duration:

72 h

Dose descriptor:

NOEC

Effect conc.:

67.341 mg/L

Nominal / measured:

meas. (not specified)

Conc. based on:

test mat.

Basis for effect:

growth rate

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: NOEC
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 "g" ) and ("h" and ( not "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 Protein binding by OASIS

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid anhydride OR Activated haloarenes OR alpha-activated benzyls OR MA: Direct acylation involving a leaving group OR MA: Interchange reaction with sulphur containing compounds OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution on benzylic carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: SN2 OR Mechanistic Domain: SNAr OR N-acylamides OR Sulphonyl halides OR Thiols and disulfide compounds by Protein binding by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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

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 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alerts for in vitro mutagenicity by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Primary aromatic amine,hydroxyl amine and its derived esters by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alerts for in vivo mutagenicity by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "l"

Similarity boundary:Target: c1(N)c(C)cc(S(=O)(=O)O{-}.[Na]{+})cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.76

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.614

Applicant's summary and conclusion

Conclusions:

The no observed effect concentration (NOEC) value of sodium 3-methylsulphanilate in aquatic algae (Pseudokirchnerella subcapitata) in a 72 hrs study on the basis of growth effect was estimated to be 67.34071 mg/L.

Executive summary:

The no observed effect concentration (NOEC) value of sodium 3-methylsulphanilate in aquatic algae (Pseudokirchnerella subcapitata) in a 72 hrs study on the basis of growth effect was estimated to be 67.34071 mg/L.