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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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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.3.3 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):
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.:
139.54 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" )  and ("c" and ( not "d") )  )  and ("e" and ( not "f") )  )  and "g" )  and "h" )  and "i" )  and ("j" and "k" )  )

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 Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group by Estrogen Receptor Binding

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 Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - amides by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions) ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Similarity boundary:Target: CCCCCCCCCCCC(=O)NCCS(=O)(=O)O{-}.[Na]{+}
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.53

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.382

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 short term toxicity on aquatic algae predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value estimated to be 139.54 mg/l for Desmodesmus subspicatus for 48 hrs duration. It can be concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) IS 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 3.3 with log kow as the primary descriptor and considering the closest read across substances, the short term toxicity on aquatic algae predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value estimated to be 139.54 mg/l for Desmodesmus subspicatus for 48 hrs duration. It can be concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) IS 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.

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 short term toxicity on aquatic algae predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value estimated to be 139.54 mg/l for Desmodesmus subspicatus for 48 hrs duration. It can be concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) IS 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:
139.54 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 toxicity extent of sodium 2-[(1 oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) towards aquatic algae 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 short term toxicity on aquatic algae predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e EC50 value estimated to be 139.54 mg/l for Desmodesmus subspicatus for 48 hrs duration. It can be concluded that the sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) IS 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.

Another predicted data for target chemical indicates that On the basis of EPI suite, ECOSAR version 1.1, the EC50 value for toxicity to aquatic algae was predicted to be 240.17 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) can be considered as not toxic to aquatic environment.

The above predicted data is supported by the experimental study of structurally similar read across Dodecane-12-lactam (CAS:947-04-6) from J-Check 1998,Toxicity to aquatic algae and cyanobacteria test was carried out to study the effects of Dodecane-12-lactam on aquatic invertebrate. Growth rate effects was measured.The effective concentration EC50 to 50% of green algae is > 100 mg/l at 72 hrs. It can be concluded that the Dodecane-12-lactam is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range > 100 mg/l to 240.17 mg/l give the conclusion that test substance sodium 2-[(1 oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to benot classifiedas per the CLP classification criteria.