3-amino-4-methoxybenzenesulphonic acid

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

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 EC50 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

Guideline:

other:

Principles of method if other than guideline:

Data is Predicted by QSAR Toolbox Version 2.3

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

3-amino-4-methoxybenzenesulphonic acid

EC Number:

202-667-5

EC Name:

3-amino-4-methoxybenzenesulphonic acid

Cas Number:

98-42-0

Molecular formula:

C7H9NO4S

IUPAC Name:

3-amino-4-methoxybenzenesulphonic acid

Details on test material:

SMILES:c1(OC)c(N)cc(S(=O)(=O)O)cc1

Sampling and analysis

Analytical monitoring:

not specified

Test solutions

Vehicle:

not specified

Test organisms

Test organisms (species):

Daphnia magna

Study design

Water media type:

freshwater

Total exposure duration:

48 h

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

138.831 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Immobilisation

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: EC50
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 ( not "h") ) ) and "i" ) and "j" ) and ("k" and "l" and ( not ("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 Carbamates 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"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acetoxy compounds OR Aromatic amines OR Azo compounds OR Diaminodiphenylmethane OR MA: Nitrenium ion and/or Acyl ion formation OR MA: Nitrenium ion formation OR MA: Nitrosonium ion formation OR MA: ProMichael Electrophiles activated by oxidation OR MA: Radical mechanism by ROS formation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Radical OR Mechanistic Domain: SN1 OR Nitro compounds OR o- and p-Aminophenols and p-Phenylenediamines by DNA binding by OASIS

Domain logical expression index: "i"

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: "j"

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

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.81

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.232

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4

Applicant's summary and conclusion

Conclusions:

The effective concentration (EC50) value of 3-amino-4-methoxybenzenesulphonic acid in aquatic invertebrate (Daphnia Magna) in a 48 hr study on Immobilisation was estimated to be 138.831 mg/L.

Executive summary:

The effective concentration (EC50) value of 3-amino-4-methoxybenzenesulphonic acid in aquatic invertebrate (Daphnia Magna) in a 48 hr study on Immobilisation was estimated to be 138.831 mg/L.Thus considering CLP Criteria for aquatic classification of the substance , it is concluded that 3-amino-4-methoxybenzenesulphonic acid shall not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).