Methyl methanesulphonate

Adsorption / desorption

Link to relevant study record(s)

Reference

Endpoint:

adsorption / desorption, other

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

Data is from HSDB and PubChem authorative database

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Soil adsorption coefficient (Koc) of test chemical Methyl methanesulfonate was estimated using a structure estimation method based on molecular connectivity indices.

GLP compliance:

not specified

Type of method:

other: Structure estimation method

Media:

soil

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

Radiolabelling:

not specified

Analytical monitoring:

not specified

Computational methods:

- Other: Koc value of chemical Methyl methanesulfonate was estimated using a structure estimation method based on molecular connectivity indices.

Key result

Type:

Koc

Value:

12 dimensionless

Remarks on result:

other: Log Koc= 1.079

Transformation products:

not specified

According to a classification scheme, the estimated Koc value suggests that Methyl methanesulfonate is expected to have very high mobility in soil.

Validity criteria fulfilled:

not specified

Conclusions:

The adsorption coefficient (Koc) value of test substance Methyl methanesulfonate was estimated to be 12 calculated using a structure estimation method based on molecular connectivity indices.

Executive summary:

Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Methyl methanesulfonate (CAS no. 66-27-3). The adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Methyl methanesulfonate was estimated to be 12 (Log Koc = 1.079). This Koc value indicates that the substance Methyl methanesulfonate has a negligible sorption tosoil and sediment and therefore have rapid migration potential to ground water.

Description of key information

Adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical Methyl methanesulfonate (CAS no. 66-27-3). The adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Methyl methanesulfonate was estimated to be 12 (Log Koc = 1.079). This Koc value indicates that the substance Methyl methanesulfonate has a negligible sorption tosoil and sediment and therefore have rapid migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:

12

Additional information

Experimental study and various predicted data for the target compound Methyl methanesulfonate (CAS No. 66-27-3) and various supporting studies for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In an experimental key study from authoritative database (HSDB andPubChem, 2017),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical Methyl methanesulfonate (CAS no. 66-27-3). The adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Methyl methanesulfonate was estimated to be 12 (Log Koc = 1.079).

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical Methyl methanesulfonate (CAS No. 66 -27 -3). The soil adsorption coefficient i.e Koc value of Methyl methanesulfonate was estimated to be 4.332 L/kg (log Koc= 0.6367) by means of MCI method (at 25 deg C).

 

In a supporting study from authoritative database (HSDB, 2017) for the read across chemical Methanesulphonyl chloride (CAS no. 124-63-0),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical methanesulphonyl chloride. The adsorption coefficient (Koc) value was calculated using as tructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance methanesulphonyl chloride was estimated to be 6.1 (Log Koc = 0.785).

 

For the read across chemical Methanesulphonic acid (CAS no. 75-75-2),adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical methanesulphonic acid (CAS no. 75-75-2). The adsorption coefficient (Koc) value was calculated using astructure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance methanesulphonic acid was estimated to be 1 (Log Koc = 0).

 

On the basis of above overall results for target chemical Methyl methanesulfonate (from authoritative database HSDB,PubChemand EPI suite,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substanceMethyl methanesulfonateranges from4.332–12indicating that the test chemical Methyl methanesulfonate has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

[LogKoc: 1.079]