Reaction products of 4'-amino-4-nitrodiphenylamine-2-sulfonic acid diazo, 4-nitroaniline diazo, aniline-2,5-disulfonic acid diazo and resorcinol, sodium salts

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
Ecological Structure-Activity Relationship Model
2. MODEL (incl. version number)
ECOSAR v.1.11 model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=S([O-])(=O)c3cc(ccc3/N=N/c2cc(/N=N/c1ccc(cc1)N(=O)=O)c(O)cc2O)S([O-])(=O)=O
[Na]OS(=O)(=O)c3cc(ccc3/N=N/c2cc(/N=N/c1ccc(cc1)[N+](=O)O[Na])c(O)cc2O)S(=O)(=O)O[Na]
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Attached (Q)SAR model reporting (QMRF)
5. APPLICABILITY DOMAIN
Attached (Q)SAR model reporting (QMRF) of the non salified substance and the salified subtsance (Na).
Organic anionic salts (e.g, Haloacids conjugated with Na, K, Li) – When entering an organic anionic salt, the conjugate cation (e.g., sodium, potassium, and lithium) should be replaced with a hydrogen (‘H’). ECOSAR will automatically convert the conjugate cation to hydrogen if a SMILES structure is entered incorrectly. Therefore, the estimations are similar.
6. ADEQUACY OF THE RESULT
(Q)SAR prediction reporting (QPRF)

Data source

Reference

Reference Type:

other: Prediction model

Title:

Aquatic toxicity - ECOSAR Version 1.11

Author:

Kelly E. Mayo-Bean,  Gordon G. Cash

Year:

2012

Bibliographic source:

U.S. Environmental Protection Agency EPA

Report date:

2017

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

ECOSAR v.1.11 model
The Quantitative Structure Activity Relationships (QSARs) presented in this program are used to predict the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured.  Most QSAR calculations in the ECOSAR Class Program are based upon the octanol/water partition coefficient (Kow).

Test material

Test material information

1

Reference substance name:

disodium 4-[(E)-{2,4-dihydroxy-5-[(E)-(4-nitrophenyl)diazenyl]phenyl}diazenyl]benzene-1,3-disulfonate

Molecular formula:

C18H11N5Na2O10S2

IUPAC Name:

disodium 4-[(E)-{2,4-dihydroxy-5-[(E)-(4-nitrophenyl)diazenyl]phenyl}diazenyl]benzene-1,3-disulfonate

Specific details on test material used for the study:

The only data required is the chemical structure of the compound.  
The chemical structure is entered into the program as a SMILES notation.

Test organisms

Test organisms (species):

other: green algae

Study design

Water media type:

freshwater

Total exposure duration:

96 h

Results and discussion

Effect concentrations

Effect concentrations 1

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

89.655 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

other: chemical structure

Remarks on result:

other: Phenols, Poly -acid

Effect concentrations 2

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

120.402 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

other: chemical structure

Remarks on result:

other: Neutral Organic SAR

Details on results:

Phenols, Poly -acid
Daphnid
48-hr
LC50 89.655

Neutral Organic SAR
Daphnid
48-hr
120.402 *
= asterisk designates: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

ECOSAR V.1.1 estimation:
Phenols, Poly -acid
Green algae
48-hr
LC50 89.655
Neutral Organic SAR
Green algae
48-hr
120.402 *
= asterisk designates: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.

Executive summary:

The aquatic toxicity on green algae was predicted for constituent 1 using EPI Suite ECOSAR version 1.11. LC50 value in freshwater are:

Phenols, Poly -acid

Daphnid            

48-hr    

LC50 89.655

Neutral Organic SAR

Daphnid            

48-hr    

120.402 *

= asterisk designates: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.