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Toxicity to microorganisms

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Reference
Endpoint:
toxicity to microorganisms
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:
not specified
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:
not specified
Vehicle:
not specified
Test organisms (species):
Tetrahymena pyriformis
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
other: IGC50
Effect conc.:
5 813.18 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Growth
Remarks on result:
other: no toxic

The prediction was based on dataset comprised from the following descriptors: IGC50
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" )  )

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) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 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 >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids by DNA binding by OASIS v.1.3

Domain logical expression index: "e"

Similarity boundary:Target: CCCCCCCCCCCC(=O)NCCS(=O)(=O)O{-}.[Na]{+}
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.671

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.271

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 micro-organism predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e IGC50 value estimated to be 5813.18 mg/l for Tetrahymena pyriformis 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 micro-organism, 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 micro-organism predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e IGC50 value estimated to be 5813.18 mg/l for Tetrahymena pyriformis 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 micro-organism, 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 micro-organism predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e IGC50 value estimated to be 5813.18 mg/l for Tetrahymena pyriformis 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 micro-organism, 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 microorganisms:
5 813.18 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 micro-organisms 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 micro-organism predicted for sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4). Effect concentration i.e IGC50 value estimated to be 5813.18 mg/l for Tetrahymena pyriformis 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 micro-organism, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across 2-pyridone (CAS:142-08 -5) from the publication Ecotoxicology and Environmental Safety, 1987, suggests that the Toxicity to microorganisms test was carried out to study the effects of 2-pyridone in aquatic micro-organism. The effective concentration EC50 to 50% of Tetrahymena pyriformis at 60 hr is 3877.2 mg/l. Growth rate effects was measured during the test. It can be concluded that the2-pyridone is not toxic to the aquatic environment.

Furhter it is supported by the experimental study for another structurally similar read across Paracetamol (CAS: 103-90-2) from publication The Science of the Total Environment 1991 indicates, that the Toxicity to micro-organisms test was carried out to study the effects of Paracetamol on micro-organisms. The inhibition growth concentration (IGC50) to 50% of microorganism (Tetrahymena pyriformis) in a 48 hr for Paracetamol is 999 mg/L. It can be concluded from the value that the Paracetamol is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range 999 mg/l to5813.18 mg/lgive the conclusion that test substancesodium 2-[(1 oxododecyl)amino]ethanesulphonate (CAS: 70609-66-4)is likely to be non-toxic to micro-organisms at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not classified” as per the CLP classification criteria.

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