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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:
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.3.3 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 3.3 with log kow as the primary discriptors.
GLP compliance:
no
Specific details on test material used for the study:
- Name of test material : Sodium 2-[(1-oxododecyl)amino]ethanesulphonate
- Molecular formula: C14H29NO4S.Na
- Molecular weight: 329.4342 g/mol
- Smiles notation : CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
- InChl : 1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
- Substance type: Organic
- Physical state: solid
Analytical monitoring:
no
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.:
427.09 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
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" )  and ("c" and ( not "d") )  )  and "e" )  and "f" )  and "g" )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and "m" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acid moiety OR Amides OR Salt OR Surfactants-Anionic by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3

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 Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "k"

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: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.933

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.69

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 invertebrate was predicted sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value was estimated to be 427.09 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) 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 invertebrate was predicted sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value was estimated to be 427.09 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) 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 invertebrate was predicted sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value was estimated to be 427.09 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) 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

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
427.09 mg/L

Additional information

Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the

sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66 -4) toxicity towards aquatic invertebrate is summarized as follows:-

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 invertebrate was predicted sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value was estimated to be 427.09 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) 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.

Similar prediction by EPI suite, ECOSAR version 1.1, On the basis of EPI suite, ECOSAR version 1.1, the EC50 value for toxicity to aquatic invertebrate was predicted to be 391.47 mg/l for sodium 2-[(1-oxododecyl)amino]ethanesulphonate(CAS: 70609-66-4) in 48 hrs. Based on the EC50 value, it can be concluded that the substance sodium 2-[(1-oxododecyl)amino]ethanesulphonate(CAS: 70609-66-4) is toxic to the aquatic invertebrate and can be considered asnot classifiedas per CLP regulation.

The above predicted data of traget chemical is supported by the experimental study of structurally similar read across Sodium dodecane-1-sulphonate(CAS: 2386-53-0) from publication Water Research 1978, suggests that the

Short-term toxicity to aquatic invertebrates test was carried out for24 Hourto study the Sodium dodecane-1-sulphonate on aquatic invertebrate. Mobility effect was measured during the test. Effective concentration EC50 to 50% of 5 Daphnia magna at 24 hrs IS 220 mg/l. It can be concluded that the Sodium dodecane-1-sulphonate is not toxic to the aquatic invertebrate.

Similar supporting experimental study for another structurally similar read across ε-caprolactam (CAS:105-60-2) from J-Check (Japan Chemical Collaborative Knowledge Database) indicates that the Short-term toxicity to aquatic invertebrates test was carried out according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test) to study the effects of ε-caprolactam on aquatic invertebrate.

The effective concentration EC50 to Daphnia magna in 48 h is >1000 mg/L. Immobilisation effects was measured during the test. It can be concluded that the ε-caprolactam is not toxic to the aquatic invertebrate.

Thus based on the effect concentrations which is in the range 220 mg/l to >1000 mg/Lgive the conclusion that test substance sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66 -4) is 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.