3-amino-4-hydroxybenzenesulphonic 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 98-37-3

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:

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-hydroxybenzenesulphonic acid

EC Number:

202-662-8

EC Name:

3-amino-4-hydroxybenzenesulphonic acid

Cas Number:

98-37-3

Molecular formula:

C6H7NO4S

IUPAC Name:

3-amino-4-hydroxybenzenesulphonic acid

Test material form:

solid: crystalline

Details on test material:

- Name of test material : 3-amino-4-hydroxybenzenesulphonic acid
-Substance type-organic
-physical state-crystalline solid.

Sampling and analysis

Analytical monitoring:

not specified

Test solutions

Vehicle:

not specified

Test organisms

Test organisms (species):

Daphnia magna

Study design

Test type:

flow-through

Water media type:

freshwater

Total exposure duration:

48 h

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

154.169 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and "f" ) and "g" ) and ("h" and ( not "i") ) ) and ("j" and "k" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(O)c(N)cc(S(=O)(=O)O)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 Activated haloarenes OR alpha,beta-carbonyl compounds with polarized double bonds OR Carbamates OR Isothiazolones derivatives OR MA: Direct acylation involving a leaving group OR MA: Michael addition on conjugated systems with electron withdrawing group OR MA: Nucleophilic aromatic substitution on activated halogens OR MA: Nucleophilic substitution at sp3 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-acylsulphonamides OR Nitroalkenes OR Phosphates OR Thiophosphates OR Vinyl sulfonyl 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 Allyl acetates and related chemicals OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SN2 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 High (Class III) by Toxic hazard classification by Cramer (with extension)

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aliphatic tertiary amines OR Aromatic nitro OR Aromatic phenylureas OR MA: Iminium Ion Formation OR MA: Nitrenium Ion Formation OR Mechanistic Domain: SN1 OR Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.81

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.805

Applicant's summary and conclusion

Conclusions:

The effective concentration (EC50) value of ethyl 3-amino-4-hydroxybenzenesulphonic acid(Daphnia Magna) in a 48 hr study based on intoxication was estimated to be 154.1687mg/L. Thus considering the value from CLP Criteria for aquatic classification of the substance , it is concluded that 3-amino-4-hydroxybenzenesulphonic acid could not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna) .

Executive summary:

The effective concentration (EC50) value ofethyl3-amino-4-hydroxybenzenesulphonic acid(Daphnia Magna) in a 48 hr study based on intoxication was estimated to be 154.1687mg/L. Thus considering the value from CLP Criteria for aquatic classification of the substance , it is concluded that 3-amino-4-hydroxybenzenesulphonic acid could not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna) .

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