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Physical & Chemical properties

Partition coefficient

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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-referenceopen allclose all
Reason / purpose for cross-reference:
reference to same study
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 guidelineopen allclose all
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
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

Constituent 1
Chemical structure
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

 

1stRun

2ndRun

3rdRun

4thRun

5thRun

6thRun

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

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