Methyl 3-mercaptopropionate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2005-03-08 to 2005-06-16

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP study conducted according to OECD guideline 117 (Partition Coefficient (n-octanol/water), HPLC Method).

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2005

Report date:

2005

Materials and methods

Test guideline

Test guideline 1

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Test guideline 2

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Principles of method if other than guideline:

N/A

GLP compliance:

yes (incl. QA statement)

Remarks:

The Swiss GLP Monitoring Authorities

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Methyl 3-mercaptopropionate

EC Number:

220-912-4

EC Name:

Methyl 3-mercaptopropionate

Cas Number:

2935-90-2

Molecular formula:

C4H8O2S

IUPAC Name:

methyl 3-sulfanylpropanoate

Details on test material:

- Name of test material (as cited in study report): methyl 3-mercaptopropionate
- Molecular formula (if other than submission substance): N/A
- Molecular weight (if other than submission substance): N/A
- Smiles notation (if other than submission substance): N/A
- InChl (if other than submission substance): N/A
- Structural formula attached as image file (if other than submission substance): N/A
- Substance type: Active
- Physical state: liquid
- Stability under test conditions: N/A
- Storage condition of test material: in the refrigerator at about 4 degrees C
- Other: N/A

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.9

Temp.:

25 °C

pH:

4.2

Details on results:

Common standards, which have known log Pow values in the range of 0.3 to 3.4, were used as reference standards during the test. The 3-mercaptopropanoic acid methyl ester (MMP) solution was injected three times and the combined reference item solution was injected six times. The thiourea solution was injected twice. The log Pow was calculated using a regression curve of six reference standards (log k' vs. log Pow) and was found to be 0.9.

The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data, 3 mercaptopropanoic acid methyl ester (MMP) was considered to be stable during the test procedure. Using the corresponding log Pow values of the reference substances from the OECD guideline, the regression coefficients were calculated. The log Pow value of the test item was calculated from the calibration equation. The tabulated values represent rounded mean results, which were obtained by calculation using the exact raw data.

Any other information on results incl. tables

Table 1: Retention times in minutes of the reference items and the test items

	1^stRun	2^ndRun	3^rdRun	4^thRun	5^thRun	6^thRun
Thiourea (=dead time)	1.860	1.860
Reference Items:
2-Butanone	2.971	2.971	2.972	2.971	2.971	2.968
Benzonitrile	4.929	4.930	4.934	4.931	4.931	4.929
Nitrobenzene	6.015	6.016	6.022	6.019	6.018	6.016
Ethyl benzoate	9.442	9.446	9.455	9.449	9.450	9.449
Bromobenzene	13.148	13.154	13.169	13.160	13.162	13.162
1,4-Dichlorobenzene	18.605	18.615	18.637	18.624	18.630	18.632
3-mercaptopropanoic acid methyl ester (MMP):
Test Item Peak	3.667	3.666	3.665

 

Table 2: Result of 3 -mercaptopropanoic acid methyl ester (MMP) analyses

Number of Analyses	Retention time [min]	K’	Log k’	Log Pow	Mean log Pow
Test Item Peak
1	3.67	0.97	-0.0126	0.9	0.9
2	3.67	0.97	-0.0128	0.9
3	3.67	0.97	-0.0130	0.9

 

Applicant's summary and conclusion

Conclusions:

Using the HPLC method, the n-octanol/water partition coefficient of 3-Mercaptopropanoic acid methyl ester (MMP) was determined to be log Pow = 0.9.

Executive summary:

N/A