Methyl methanesulphonate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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:

other: as mentioned below

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:

- IUPAC name: Methyl methanesulfonate
- Molecular formula: C2 H6 O3 S
- Molecular weight: 110.1324 g/mol
- Smiles: COS(=O)(=O)C
- InChI: 1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3
- Substance type: Organic
- Physical state: liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Details on test organisms:

- Common name: Water flea

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

No data available

Test temperature:

No data available

pH:

No data available

Dissolved oxygen:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

128.11 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Remarks on result:

other: Other details not known

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> Sulfonates by Protein binding by OASIS v1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Sulfonates by Protein binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates by DNA binding by OASIS v.1.3

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Ka, pH 7)(Hydrowin) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Similarity boundary:Target: COS(C)(=O)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as 3-Methylcholantrene (Hepatotoxicity) Alert OR Aliphatic nitriles (Hepatotoxicity) Rank B OR Allyl esters (Hepatotoxicity) Rank A OR Anilines (Hemolytic anemia with methemoglobinemia) Rank A OR Anilines (Hepatotoxicity) Rank C OR Aromatic hydrocarbons (Liver enzyme induction) Rank C OR Chlorphentermine (Hepatotoxicity) Alert OR Halogenated aliphatic compounds (Hepatotoxicity) Rank A OR Nitrobenzenes (Hemolytic anemia with methemoglobinemia) Rank A OR Nitrobenzenes (Hepatotoxicity) Rank C OR Organophosphates (Neurotoxicity) Rank A OR Oxyphenistain (Hepatotoxicity) Alert OR Thioalcohols (Hepatotoxicity) No rank OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No alert found by rtER Expert System ver.1 - USEPA

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Phthalates OR Thiophosphate Esters by rtER Expert System ver.1 - USEPA

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation at a carbonyl with a leaving group OR Acylation >> Direct acylation at a carbonyl with a leaving group >> Phenyl acetates OR Pro-Schiff base formation OR Pro-Schiff base formation >> Pro-cross linking Schiff base OR Pro-Schiff base formation >> Pro-cross linking Schiff base >> Ethanolamines OR SN2 OR SN2 >> SN2 at sulphur OR SN2 >> SN2 at sulphur >> Benzisothiazolin-3-ones OR SN2 >> SN2 at sulphur >> N-Alkylthiosuccinamides by Respiratory sensitisation

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Keratinocyte gene expression

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as High gene expression OR High gene expression >> Activated esters OR High gene expression >> N-Acylamides OR Very high gene expression OR Very high gene expression >> Isothiazolone derivatives by Keratinocyte gene expression

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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: "r"

Referential boundary: The target chemical should be classified as Extremely reactive (GSH) OR Extremely reactive (GSH) >> Beta-Nitrovinylenes (aromatic) (MA) OR Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >> Miscellaneous Alkyl 2-halo alkenoates (SN2) OR Highly reactive (GSH) >> Miscellaneous alpha-halogenated ketones (SN2) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Chloroacetamides (SN2) OR Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH) >> Alkyl chloroacetates (SN2) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) OR Slightly reactive (GSH) OR Slightly reactive (GSH) >> 2-Alkenyl carbonitriles (MA) OR Slightly reactive (GSH) >> Substituted haloacetamides (SN2) by Protein binding potency

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.21

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.962

Validity criteria fulfilled:

not specified

Conclusions:

The short term toxicity on aquatic invertebrates was predicted for methyl methanesulfonate(CAS:66-27-3). EC50 value was estimated to be 128.11 mg/l for Daphnia magna for 48 hrs duration. Based on the value,methyl methanesulfonate(CAS: 66-27-3) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for methyl methanesulfonate(CAS:66-27-3). EC50 value was estimated to be 128.11 mg/l for Daphnia magna for 48 hrs duration. Based on the value, methyl methanesulfonate(CAS: 66-27-3) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for methyl methanesulfonate(CAS:66-27-3). EC50 value was estimated to be 128.11 mg/l for Daphnia magna for 48 hrs duration. Based on the value,methyl methanesulfonate(CAS: 66-27-3) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

128.11 mg/L

Additional information

Based on the predicted data for the target chemical and experimental for read across chemicals study have been reviewed to determine the toxic nature of target chemical methyl methanesulfonate (MMS) (66-27-3) on the growth of aquatic invertebrates. The studies are as mentioned below: 

In the first weight of evidence study for the target chemical methyl methanesulfonate (MMS) (66-27-3) from OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for methyl methanesulfonate(CAS:66-27-3). EC50 value was estimated to be 128.11 mg/l for Daphnia magna for 48 hrs duration. Based on the value, methyl methanesulfonate (CAS: 66-27-3) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

 

Similarly in the second predicted study for the chemical methyl methanesulfonate (MMS) (66-27-3) based on the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this programe, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 9800.8 mg/l for methyl methanesulfonate (66-27-3) in 48 hrs. Based on this value it can be concluded that the substance methyl methanesulfonate (66 -27 -3) is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

 

Further predicted study was supported by the experimental study for the functionally similar read across chemical (121-57-3) used from the peer reviewed journal (Chemosphere, 1994). Toxicological profile of sulphanilic acid were study on the daphnia magna for 24 hrs. From the study the EC50 value for short term toxicity to aquatic invertebrates for Sulfanilic acid in 24 hrs was determined to be 109.13 mg/l. Based on the result, Sulfanilic acid (121-57-3) was considered as not toxic and not classified as per the CLP regulations.

 

Similarly study for the same read across chemical (121-57-3) from IUCLID dataset supports the nontoxic behavior of chemical. The short term toxicity study of sulphanilic acid to aquatic invertebrates was performed on Daphnia magna. Test was performed by static system. After the 24 hrs of exposure with chemical, the EC50 and EC100 value for Daphnia magna for Sulphanilic Acid (121-57-3) was determined to be 109.13 and 250 mg/l. Based on the value the sulphanilic Acid was considered to be non-toxic to aquatic invertebrate and can be considered to be not classified as per CLP regulations.

 

In the fifth weight of evidence study for another read across chemical 2,3-dibromopropan-1-ol (96-13-9) from ECOTOX database toxicity of chemical was studied. Short term toxicity to aquatic invertebrates was performed in 5 daphnia magna for 48 hrs at 289-395 range concentration. Age of 6-24 h old daphnia were used for experiment. The test was performed in 20 degree C and at pH of≥7. After the experiment, the EC 50 value for short term toxicity to aquatic invertebrates for 2,3-dibromopropan-1-ol (96-13-9) was determined to be 338 mg/l. Based on the value the chemical was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per CLP regulations.

 

Thus based on the data obtain from various sources including predicted data for the target chemical (from OECD QSAR toolbox, EPIsuite) and for the read across chemical (from Chemosphere, 1994, IUCLID dataset and ECOTOX database, it can be concluded that the methyl methanesulfonate (MMS) (66-27-3) was nontoxic and not classified as per the CLP classification criteria.