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Diss Factsheets

Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 limited documentation / justification
Justification for type of information:
Data is from OECD QSAR toolbox version.3.4 and QMRF report has been attached.
Qualifier:
according to guideline
Guideline:
other: predicted data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
GLP compliance:
no
Specific details on test material used for the study:
- Name of the test material: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Substance type: Organic
- Smiles: c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Physical state: Solid (Light grey, to, Off-white) powder
Analytical monitoring:
no
Vehicle:
no
Test organisms (species):
Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
137.58 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
growth rate
Remarks on result:
other: not toxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

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

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"

Referential boundary: The target chemical should be classified as Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group OR Strong binder, OH group by Estrogen Receptor Binding ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "e"

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 (Modified) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Benzene/ Naphthalene sulfonic acids (Less susceptible) Rank C by Repeated dose (HESS)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Anilines (Hemolytic anemia with methemoglobinemia) Rank A by Repeated dose (HESS)

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.21

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.294

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value was estimated to be 137.58 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value was estimated to be 137.58 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the -amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) was likely to be not-toxic to aquatic algae, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value was estimated to be 137.58 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the -amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:
137.58 mg/L

Additional information

Following four studies for the target chemical and read across chemical includes predicted data from the OECD QSAR toolbox and experimental data to conclude the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4 ) toxicity extent towards the aquatic algae are summarized as below:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on algae was predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Effect concentration i.e EC50 value was estimated to be 137.58 mg/l for Desmodesmus subspicatus for 72 hrs duration. It can be concluded that the -amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) was likely to be not-toxic to aquatic algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Similar predicted study is done by Using three different models i.e, Battery, Leadscope and SciQSAR used within Danish QSAR database, the effective concentration (EC50) at 72 hrs for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) in Pseudokirchneriella s. is estimated to be 16789.04 mg/L. On the basis of the estimated value it can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) is not toxic toxic to the aquatic environment.

The above predicted study is supported by the experimental data of read across 3-amino-4-hydroxybenzenesulphonic acid (CAS:98 -37 -3) from Water Reseach 1968, suggests that the No observable effect concentration NOEC to Chlorella pyrenoidosa at 72 hr is 1000 mg/l for 3-amino-4-hydroxybenzenesulphonic acid. It can be concluded for the value it can be concluded that the 3-amino-4-hydroxybenzenesulphonic acid is not toxic to the aquatic environment and can be considered as “not classified” as per CLP regulation.

Another experimental data for read across 4-aminobenzoic acid (CAS: 150 -13 -0) from Journal of Hazardous Materials 2009, indicates that the

Toxicity to aquatic algae and cyanobacteria test was carried out for 48 Hour(s) to study the effect of 4-aminobenzoic acid on aquatic environment at temp 24 C and pH 6.5.

The Effective concentration EC50 to 50% of Pseudokirchneriella subcapitata for 4-aminobenzoic acid at 48 h is 199.9 mg/L. Decreasing Growth rate was measured as effect. It can be concluded from the value that the 4-aminobenzoic acid is not toxic to the aquatic environment and can be considered as “not classified’ as per CLP regulation.

Thus based on the effect concentrations which is in the range 137.58 mg/l to16789.04 mg/lgive the conclusion that test substance3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4)was likely to be non-toxic to aquatic algae at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.