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Ecotoxicological information

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 3.1.: Estimation for NOEC for CAS 130-13-2
Author:
Sustainability Support Services (Europe) AB
Year:
2013
Bibliographic source:
QSAR Toolbox version 3.1

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: Estimated data
Principles of method if other than guideline:
The prediction is done by using QSAR Toolbox Version 3.1
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Sodium 4-aminonaphthalene-1-sulphonate
EC Number:
204-975-5
EC Name:
Sodium 4-aminonaphthalene-1-sulphonate
Cas Number:
130-13-2
Molecular formula:
C10H9NO3S.Na
IUPAC Name:
sodium 4-aminonaphthalene-1-sulfonate
Details on test material:
-Substance Name : sodium 4-aminonaphthalene-1-sulphonate
-Molecular Formula : C10H9NO3S.Na
-SMILES:c1(S(=O)(=O)O{-}.[Na]{+})c2c(c(N)cc1)cccc2

Test organisms

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

Study design

Test type:
flow-through
Water media type:
freshwater
Total exposure duration:
72 h

Results and discussion

Effect concentrations
Duration:
72 h
Dose descriptor:
NOEC
Effect conc.:
63.225 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
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: Takes 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" )  )

Domain logical expression index: "a"

Similarity boundary:Target: c1(S(=O)(=O)O{-}.[Na]{+})c2c(c(N)cc1)cccc2
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: c1(S(=O)(=O)O)c2c(c(N)cc1)cccc2
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 v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Acid anhydrides OR Acylation >> Direct acylation involving a leaving group >> Carbamates OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Direct acylation involving a leaving group >> Sulphonyl halides OR Michael addition OR Michael addition >> a,b-unsaturated carbonyl compounds OR Michael addition >> a,b-unsaturated carbonyl compounds >> a,b-unsatuarted aldehydes OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-carbonyl compounds with polarized double bonds OR Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Organic peroxy compounds OR Schiff base formation OR Schiff base formation >> Pyrazolones and pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-activated haloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Thiophosphates OR SN2 >> Nucleophilic substitution on benzylic carbon atom OR SN2 >> Nucleophilic substitution on benzylic carbon atom >> alpha-activated benzyls OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

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 Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates by Protein binding by OECD

Domain logical expression index: "g"

Similarity boundary:Target: c1(S(=O)(=O)O{-}.[Na]{+})c2c(c(N)cc1)cccc2
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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 4-aminonaphthalene-1-sulphonate in aquatic algae (Pseudokirchneriella subcapitata) in a 72hr study on the basis of effect on growth was estimated to be 63.225 mg/L. Thus, the chemical shall not exhibit aquatic toxicity to algae and cyanobacteria below the above mentioned dose
Executive summary:

The no observed effect concentration (NOEC) value of sodium 4-aminonaphthalene-1-sulphonate in aquatic algae (Pseudokirchneriella subcapitata) in a 72hr study on the basis of effect on growth was estimated to be 63.225 mg/L. Thus, the chemical shall not exhibit aquatic toxicity to algae and cyanobacteria below the above mentioned dose

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