Sulphoacetic acid

Biodegradation in water: screening tests

Link to relevant study record(s)

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:

equivalent or similar to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material :Sulfoacetic acid
- Molecular formula: C2H4O5S
- Molecular weight : 140.115 g/mole
- 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

Parameter:

other: BOD

Value:

82.8

Sampling time:

28 d

Remarks on result:

other: other details not available

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" or "c" or "d" or "e" or "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and "k" )  and "l" )  and "m" )  and "n" )  and ("o" and ( not "p") )  )  and "q" )  and ("r" and ( not "s") )  )  and ("t" and "u" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Carboxylic acid AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Carboxylic acid OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Carboxylic acid AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Carbonyl, aliphatic attach [-C(=O)-] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative OR Sulfonic acid OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Radical OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Sultones by DNA binding by OASIS v.1.3

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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 >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 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 by DNA binding by OECD

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not calculated by Biodeg BioHC half-life (Biowin) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as hours - days by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> Furamates (MA) by Protein binding potency

Domain logical expression index: "q"

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

Domain logical expression index: "r"

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

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 116 Da

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 146 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

readily biodegradable

Conclusions:

The test chemical Sulfoacetic acid showed 82 % degradation in 28 days using BOD as a parameter.

Executive summary:

The biodegradability of test chemical sulphoacetic acid ( CAS no. 123 -43 -3) is predicted using OECD QSAR tool box v. 3.3 using log Kow as primary descriptor. Sulfoacetic acid showed  82 % degradation in 28 days using microorganisms as inoculum and BOD as a parameter. Hence, it is concluded that the chemical sulphoacetic acid is readily biodegradable.

Description of key information

The biodegradability of test chemical sulphoacetic acid ( CAS no. 123 -43 -3) is predicted using OECD QSAR tool box v. 3.3 using log Kow as primary descriptor. Sulfoacetic acid showed  82 % degradation in 28 days using microorganisms as inoculum and BOD as a parameter. Hence, it is concluded that the chemical sulphoacetic acid is readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Additional information

Predictated data for target chemical Sulphoacetic acid ( CAS no. 123 -43 -3) and supporting weight of evidence studies for its closest read across substance with log Kow as a primary descriptor were reviewed for biodegradation endpoint which are summarized as below.

The biodegradability of test chemical sulphoacetic acid ( CAS no. 123 -43 -3) is predicted using OECD QSAR tool box v. 3.3 using log Kow as primary descriptor. Sulfoacetic acid showed  82 % degradation in 28 days using microorganisms as inoculum and BOD as a parameter.

In another estimation study using Estimation Programs Interface Suite (EPI suite, 2017), biodegradation potential of the test compound Sulfoacetic acid (CAS No: 123-43-3) was predicted 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 as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical  Sulfoacetic acid (CAS No: 123-43-3) is expected to be readily biodegradable

In a supporting weight of evidence study from secondary source ( J check, 2017) for read across chemical Diethyl Oxalate (CAS no. 95-92-1), biodegradation experiment was performed for 28 days for evaluating the percentage biodegradability. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of test substance was determined to be 80% degradation by BOD and 100% degradation by TOC removal and by HPLC parameter in 28 days. These values of percentages are more than 70, so read across chemical Diethyl oxalate is considered to be readily biodegradable .

In another supporting weight of evidence study from secondary source ( J check, 2017) for read across chemical 1, 4-Butanedicarboxylic acid (CAS no. 124-04-9), biodegradation experiment was performed for 14 days for evaluating the percentage biodegradability. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance 1, 4-Butanedicarboxylic acid was determined to be 81% degradation by BOD, 98 % degradation by TOC removal and 100% degradation by HPLC parameter in 14 days. Thus, based on percentage degradation, 1, 4-Butanedicarboxylic acid – is considered to be readily biodegradable in water.

On the basis of above results for target chemical sulphoacetic acid ( from OECD QSAR tool box v.3.3 and EPI suite) and for its read across from secondary source, it can be concluded that the test sunstance is expected to be readily biodegradable in nature.