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Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: screening tests
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:
The supporting QMRF report has been attached.
Qualifier:
according to guideline
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
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
Oxygen conditions:
aerobic
Inoculum or test system:
other: Microorganisms
Duration of test (contact time):
28 d
Parameter followed for biodegradation estimation:
other: BOD
Key result
Parameter:
other: BOD
Value:
84.2
Sampling time:
28 d
Remarks on result:
other: other details not available
Details on results:
The test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate showed 84.2 % biodegradability in 28 days by considering BOD as parameter and microorganisms as inoculum.

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides OR 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 >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Hydrazine OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD

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 Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR SN2 OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "j"

Similarity boundary:Target: CCCCCCCCCCCC(=O)NCCS(=O)(=O)O{-}.[Na]{+}
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Similarity boundary:Target: CCCCCCCCCCCC(=O)NCCS(=O)(=O)O{-}.[Na]{+}
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 284 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 353 Da

Validity criteria fulfilled:
not specified
Interpretation of results:
readily biodegradable
Conclusions:
The test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate showed 84.2 % biodegradability in 28 days by considering BOD as parameter and microorganisms as inoculum. Therefore it is concluded that the test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is readily biodegradable.
Executive summary:

Biodegradability of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) was predicted using OECD QSAR tool box.v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate showed 84.2 % biodegradability in 28 days by considering BOD as parameter and microorganisms as inoculum. Therefore it is concluded that the test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is readily biodegradable.

Description of key information

Biodegradability of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) was predicted using OECD QSAR tool box.v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate showed 84.2 % biodegradability in 28 days by considering BOD as parameter and microorganisms as inoculum. Therefore it is concluded that the test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

Predicted data for the target compound sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) and supporting weight of evidence studies for its read across substance were reviewed for the biodegradation end point which are summarized as below:

Biodegradability of test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) was predicted using OECD QSAR tool box.v.3.3 using log Kow as primary descriptor. The test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate showed 84.2% biodegradability in 28 days by considering BOD as parameter and microorganisms as inoculum. Therefore it is concluded that the test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no. 70609-66-4) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate is expected to be readily biodegradable.

In a supporting weight of evidence study from authoritative database (J Check, 2017) of read across chemical Sodium 2-(methyloleoylamino)ethane-1-sulphonate (CAS no.137-20-2) biodegradation test was performed by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are BOD, TOC and test material analysis by UV vis . The initial concentration of read across chemical was 100 mg/L and study design was of standard type. After two weeks (14 days) of incubation read across chemical Sodium 2-(methyloleoylamino)ethane-1-sulphonate undergoes 75 % degradation by BOD parameter, 79 % degradation TOC parameter and  100% degradation by test material analysis by UV vis parameter. Thus based on percent biodegradability it is concluded that read aross chemical Sodium 2-(methyloleoylamino)ethane-1-sulphonate is readily biodegradable.

In another supporting weight of evidence study from same source as mentioned above ( J Check, 2017) of read across chemical Dodecyl sodium sulfate (CAS no. 151-21-3) biodegradation test was carried out by taking activated sludge as inoculums at 30 mg/L concentration. Biodegradation was analyzed by using three parameters that are O2 consumption (BOD), TOC removal and test material analysis by UV vis . The initial concentration of read across chemical was 100 mg/L and the equipments used in study was of standard type. After two weeks (14 days) of incubation read across chemical Dodecyl sodium sulfate undergoes 85 % degradation by O2 Consumption (BOD) parameter, 99.3 % degradation by both TOC removal parameter and test material analysis by UV vis parameter.Thus based on percent biodegradability it is concluded that read across chemical Dodecyl sodium sulfate is readily biodegradable.

On the basis of results of above mentioned studies for target chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate (CAS no.70609-66-4) ( from OECD QSAR tool box v3.3 and EPI suite) and supporting weight of evidence studies ( from J Check, 2017). It is concluded that the test chemical sodium 2-[(1-oxododecyl)amino]ethanesulphonate can be expected to be readily biodegradable.