Methyl methanesulphonate

Toxicity to microorganisms

Link to relevant study record(s)

Reference

Endpoint:

toxicity to microorganisms

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.4.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): Methyl methanesulfonate
- Molecular formula (if other than submission substance): C2H6O3S
- Molecular weight (if other than submission substance): 110.1324 g/mol
- Smiles notation (if other than submission substance): 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):

Tetrahymena pyriformis

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Test temperature:

18 - 22 deg C

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

other: IGC50

Effect conc.:

428.449 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

other: Growth

Remarks on result:

other: Other details not known

Details on results:

428.4 mg/l

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 6 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 ( not "k") )  )  and ("l" and ( not "m") )  )  and "n" )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and "w" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom AND SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates by DNA binding by OASIS v.1.4

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Nucleophilic substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at sp3 carbon atom >> Sulfonates by Protein binding by OASIS v1.4

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, without OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements

Domain logical expression index: "n"

Similarity boundary:Target: COS(C)(=O)=O
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Similarity boundary:Target: COS(C)(=O)=O
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Carbon with 4 single bonds & no hydrogens OR -CH-   [linear] by Bioaccumulation - metabolism alerts

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Linear C4 terminal chain  [CCC-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Sulfonate ester by Organic Functional groups

Domain logical expression index: "u"

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

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 88 Da

Domain logical expression index: "w"

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

Validity criteria fulfilled:

not specified

Conclusions:

Based on the growth rate inhibition, the IGC50 value was estimated to be 428.4 mg/l when methyl methanesulfonate (66-27-3) exposed to Tetrahymena pyriformis for 48hrs.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on microorganism Tetrahymena pyriform is predicted for methyl methanesulfonate (66-27-3). Based on the growth rate inhibition, the IGC50 value was estimated to be 428.4 mg/l when methyl methanesulfonate (66-27-3) exposed to Tetrahymena pyriformis for 48hrs.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on microorganism Tetrahymena pyriform is predicted for methyl methanesulfonate (66-27-3). Based on the growth rate inhibition, the IGC50 value was estimated to be 428.4 mg/l when methyl methanesulfonate (66-27-3) exposed to Tetrahymena pyriformis for 48hrs.

Key value for chemical safety assessment

EC50 for microorganisms:

428.4 mg/L

Additional information

Toxicity to microorganisms:

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 microorganisms. The studies are as mentioned below: 

In the first key study for the target chemical methyl methanesulfonate (MMS) (66-27-3) from OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on microorganism Tetrahymena pyriform is predicted for methyl methanesulfonate (66-27-3). Based on the growth rate inhibition, the IGC50 value was estimated to be 428.4 mg/l when methyl methanesulfonate (66-27-3) exposed to Tetrahymena pyriformis for 48hrs.

 

Similarly first study was supported by the second experimental study for read across chemical (106-65-0) from IUCLID dataset 2000, study was performed to determine the nature of chemical when comes in contact with test organisms. Aim of this study was to determine the toxic nature of chemical dimethyl succinate on the growth of microorganisms activated sludge, domestic. Study was conducted according to the OECD Guide–line 209 "Activated Sludge, Respiration Inhibition Test". After the exposure of chemical, effect concentration at which 50% inhibition was determine was observed. Thus after the exposure of chemical on domestic activated sludge, the EC20 was 29 mg/l, EC5080 was > 1000 mg/l and EC50 was determine to be > 1000 mg/l.