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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
other information
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.3.3 and QMRF report has been attached.
Qualifier:
according to
Guideline:
other: predicted data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
no
Specific details on test material used for the study:
- Name (IUPAC): 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid
- Molecular formula: C16H13NO7S2
- Molecular weight: 395.4107 g/mol
- Smiles notation: c1cc(cc(c1)S(=O)(=O)O)Nc2ccc3cc(cc(c3c2)O)S(=O)(=O)O
- InChl : 1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
- Substance type: Organic
-Physical state: light grey coloured crystalline solid
Analytical monitoring:
not specified
Vehicle:
no
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
540.01 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
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 ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Fused carbocyclic aromatic OR Naphtalene OR Phenol OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic amine OR Aryl OR Fused carbocyclic aromatic OR Naphtalene OR Overlapping groups OR Phenol OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic Carbon [C] OR Hydroxy, aromatic attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Amine OR Aromatic compound OR Hydroxy compound OR Phenol OR Secondary amine OR Secondary aromatic amine OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl benzenes OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

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 (Modified) ONLY

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> SN2 at chlorine OR SN2 >> SN2 at chlorine >> Chloro nitrogen by Respiratory sensitisation

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alkali Earth OR Halogens OR Transition Metals by Groups of elements

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.461

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.961

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 540.01 mg/l for daphnia magna for 48 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) was likely to be not toxic to aquatic invertebrate, 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 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 540.01 mg/l for daphnia magna for 48 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 540.01 mg/l for daphnia magna for 48 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) was likely to be not toxic to aquatic invertebrate, 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/LC50 for freshwater invertebrates:
540.01 mg/L

Additional information

Following three studies includes predicted data and experimental data of target chemical and read across chemical to conclude the

4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) toxicity extent towards the aquatic invertebrate is summarized below :

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7). Effect concentration i.e EC50 value was estimated to be 540.01 mg/l for daphnia magna for 48 hrs duration. It was concluded that the 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

The above predicteddata is supported by the experimental data of read across chemical Phloroglucinol (CAS:108-73-6 ) from Gesunds 1960, suggests that the Short-term toxicity to aquatic invertebrates test was carried for 48 Hour(s) to study the effect of Phloroglucinol on aquatic environment. The Lethal dose LD50 to 50% of Daphnia magna at 48 hr at is 600 mg/l. It can be from the value that the Phloroglucinol is not toxic to the aquatic environment.

Similar experimental study for another read across chemical molybdenum trioxide (CAS: 1313-27-5) from Department of Entomology, Fisheries and Wildlife 1978, indicates that the Short-term toxicity to aquatic invertebrates test was carried for 48 h under static condition to study the effects of Molybdenum trioxide on aquatic environment.Mortality was observed as effect measurement.

The Lethal concentration LC50 to 50% of Daphnia magna at 48 hr is 430 mg/l . It can be concluded form the value that the Molybdenum trioxide is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 430 mg/l to 600 mg/l give the conclusion that test substance 4-hydroxy-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic acid (CAS: 25251-42-7) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying the weight of evidence approach it can be considered to benot classifiedas per the CLP classification criteria.