Methanetrisulphonic 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:

according to guideline

Guideline:

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

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: Methanetrisulfonic acid
- Molecular formula: CH409S3
- Molecular weight: 256.232 g/mol
- Smiles notation: O=S(=O)(C(S(=O)(=O)O)S(=O)(=O)O)O
- InChl: 1S/CH4O9S3/c2-11(3,4)1(12(5,6)7)13(8,9)10/h1H,(H,2,3,4)(H,5,6,7)(H,8,9,10)
- Substance type: Organic
- Physical state: Solid

Oxygen conditions:

aerobic

Inoculum or test system:

other: Microorganisms

Duration of test (contact time):

28 d

Based on:

not specified

Parameter followed for biodegradation estimation:

other: BOD

Key result

Parameter:

other: BOD

Value:

16.4

Sampling time:

28 d

Remarks on result:

other: Other details not known

Details on results:

Test substance undergoes 16.4% degradation by BOD in 28 days.

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" )  and ("f" and ( not "g") )  )  and ("h" and ( not "i") )  )  and "j" )  and "k" )  and "l" )  and ("m" and "n" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Hydroxy, sulfur attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR S(=O)N{-S(=O); P(=O)}  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: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND S(=O)N{-S(=O); P(=O)}  AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones and Trihydroxybenzenes OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 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 metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives 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.1.4

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as 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 >> Hydroquinones OR SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Biodegrades Fast by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 194 Da

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 310 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

not readily biodegradable

Conclusions:

The test chemical Methanetrisulfonic acid was estimated to be not readily biodegradable in water.

Executive summary:

Biodegradability of Methanetrisulfonic acid (CAS no. 54322 -33 -7) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 16.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Methanetrisulfonic acid was estimated to be not readily biodegradable in water.

Description of key information

Biodegradability of Methanetrisulfonic acid (CAS no. 54322 -33 -7) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. Test substance undergoes 16.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Methanetrisulfonic acid was estimated to be not readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:

under test conditions no biodegradation observed

Additional information

Various predicted data for the target compound Methanetrisulfonic acid (CAS No. 54322-33-7) and supporting weight of evidence studies for its closest read across substance with logKow as the primary descriptor were reviewed for the biodegradation end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, percentage biodegradability of test chemicalMethanetrisulfonic acid(CAS No. 54322-33-7)was estimated.Test substance undergoes 16.4% degradation by BOD in 28 days. Thus, based on percentage degradation, the test chemical Methanetrisulfonic acid was estimated to be not readily biodegradable in water.  

 

In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compoundMethanetrisulfonic acid(CAS No. 54322-33-7)in the presence of mixed populations of environmental microorganisms was estimated.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 Methanetrisulfonic acid is expected to be not readily biodegradable.

 

In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical sodium 4-acetamidobenzene-1-sulfonate (CAS no. 6034-54-4), biodegradation experiment was conducted for 14 days for evaluating the percentage biodegradability of read across substance sodium 4-acetamidobenzene-1-sulfonate. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance sodium 4 -acetamidobenzene-1 -sulfonate was determined to be 2 and 0% by BOD, TOC removal, and HPLC parameter in 14 days. Thus, based on percentage degradation, sodium 4 -acetamidobenzene-1 -sulfonate is considered to be not readily biodegradable in nature.

 

Another biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance sodium 2,4-dimethylbenzene-1-sulfonate (CAS no. 827-21-4) (J-CHECK, 2017 and OECD SIDS, 2005). The study was performed according to OECD Guideline 301C “Ready biodegradability: Modified MITI Test (I)” under aerobic conditions. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. 30 mg of the test substance or aniline and 9 mg of activated sludge were added into 300 ml of test medium. Before adding the inoculum, pH values were adjusted to 7 +/- 0.1 by HCl. The test and control vessels were cultivated for 28 days at 25 degree C. Biodegradability continuously measured by a BOD meter. At the end of the test, residual amount of the test substance was determined by TOC and HPLC analysis. pH in the test solution at the end of the test were 7.3, 7.5 and 7.9, respectively. Substance sodium 2,4-dimethylbenzene-1-sulfonate undergoes 4, 0 and 1% degradation by BOD, TOC removal, and HPLC parameter in 28 days. Thus, based on percentage degradation, sodium 2,4-dimethylbenzene-1-sulfonate is considered to be not readily biodegradable in nature.

 

For the read across chemical disodium 4-formylbenzene-1,3-disulfonate (CAS no. 33513-44-9), biodegradation study was conducted for 28 days for evaluating the percentage biodegradability of read across substance disodium 4 -formylbenzene-1,3 -disulfonate. Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of substance disodium 4 -formylbenzene-1,3 -disulfonate was determined to be 2, 1 and 4% by BOD, O2 consumption, TOC removal, test mat. analysis and HPLC parameter in 28 days. The test substance was oxidized 5 -6 % in (sludge + test substance) system and generated 3 -4% of 2,4 -disulfobenzoicacid disodium salt. Thus, based on percentage degradation, disodium 4 -formylbenzene-1,3 -disulfonate is considered to be not readily biodegradable in nature.

 

On the basis of above results for target chemical Methanetrisulfonic acid (from OECD QSAR toolbox version 3.4 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017 and secondary source OECD SIDS, 2005), it can be concluded that the test substance Methanetrisulfonic acid can be expected to be not readily biodegradable in nature.