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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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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 98-42-0
Author:
Sustainability Support Services (Europe) AB
Year:
2013
Bibliographic source:
QSAR Toolbox Version 2.3

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: predicted
Principles of method if other than guideline:
QSAR predicted values
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
SMILES:c1(OC)c(N)cc(S(=O)(=O)O)cc1

Test organisms

Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)

Study design

Test type:
not specified
Water media type:
freshwater
Total exposure duration:
72 h

Results and discussion

Effect concentrations
Duration:
72 h
Dose descriptor:
NOEC
Effect conc.:
28.426 mg/L
Basis for effect:
other: Growth

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid anhydride OR Activated alkyl or aryl esters OR Activated haloarenes OR alpha,beta-carbonyl compounds with polarized double bonds OR alpha-activated benzyls OR Epoxides, Aziridines and Sulfuranes OR MA: Direct acylation involving a leaving group OR MA: Ester aminolysis or thiolysis OR MA: Interchange reaction with sulphur containing compounds OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution on benzylic carbon atom OR MA: Ring opening SN2 reaction OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition 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: "e"

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

Domain logical expression index: "f"

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: "g"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "h"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=40%,
Dice(Atom pairs)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens OR Metalloids by Groups of elements

Domain logical expression index: "k"

Similarity boundary:Target: c1(OC)c(N)cc(S(=O)(=O)O)cc1
Threshold=30%,
Dice(Atom pairs)

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.41

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.336

Applicant's summary and conclusion

Conclusions:
The NOEC value of 3-amino-4-methoxybenzenesulphonic acid in algae Pseudokirchneriella subcapitata in a 72 hr study on growth effect was estimated to be 28.42 mg/L.
Executive summary:

The NOEC value of 3-amino-4-methoxybenzenesulphonic acid in algae Pseudokirchneriella subcapitata in a 72 hr study on growth effect was estimated to be 28.42 mg/L. Since it is estimated to have no effect concentration on the target substance so the end point will not be considered for further classification as per the basic regulation.