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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
02.11.2007-07.12.2007
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Cross-reference
Reason / purpose for cross-reference:
reference to same study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2008
Report date:
2008

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. QA statement)
Remarks:
The Department of Health of the Government of the United Kingdom
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Isooctyl 3-mercaptopropionate
EC Number:
250-157-6
EC Name:
Isooctyl 3-mercaptopropionate
Cas Number:
30374-01-7
Molecular formula:
C11H22O2S
IUPAC Name:
2-methylheptyl 3-sulfanylpropanoate
Details on test material:
- Name of test material (as cited in study report): Isooctyl 3-mercaptopropionate (IOMP)
- Physical state: liquid
- Analytical purity: 99.4%
- Lot/batch No.: 0000020703
- Storage condition of test material: room temperature, over silica gel, in the dark

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
> 4.62 - < 5.33
Temp.:
30 °C
pH:
6.3
Details on results:
Preliminary estimate:
Approximate solubility in n-octanol: 500 g/l
Approximate solubility in water: <0.0121 g/l
Approximate Pow: >41300
logPow > 4.62
Mean logPow based on the retention times and capacity factors:
in the range between 4.62 to 5.33.
logPow: in the range 41400 to 213000

Any other information on results incl. tables

Retention times of thiourea:

Dead Time

Retention time (mins)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

3.071

3.070

3.071

Retention times, capacity factors and logPow values for the reference standards: 

 

Standard

Retention Time (mins)

Mean Retention

Time (mins)

Capacity

Factor (K)

Log10k

Log10Pow

Injection 1

Injection 2

Benzene

5.481

5.490

5.486

0.787

-0.104

2.1

Toluene

6.804

6.816

6.810

1.22

0.0856

2.7

Naphthalene

8.034

8.050

8.042

1.62

0.209

3.6

Phenanthrene

13.340

13.371

13.356

3.35

0.525

4.5

Triphenylamine

27.272

24.344

25.808

7.41

0.870

5.7

DDT

31.692

31.772

31.732

9.33

0.970

6.5

Retention times, capacity factors and logPow values determined for the sample:

Peak

Injection

Retention

Time (mins)

Capacity Factor

 3.43(k)

Log10k

Log10Pow

Mean

Log10Pow

1

1

13.599

3.43

0.535

4.62

4.62

2

13.606

3.43

0.535

4.62

2

1

14.129

3.60

0.556

4.70

4.70

2

14.143

3.61

0.557

4.70

3

1

14.806

3.82

0.582

4.80

4.80

2

14.816

3.83

0.583

4.80

4

1

15.305

3.99

0.600

4.87

4.88

2

15.318

3.99

0.601

4.88

5

1

16.594

4.40

0.644

5.05

5.05

2

16.616

4.41

0.645

5.05

6

1

18.258

4.95

0.694

5.25

5.25

2

18.272

4.95

0.695

5.25

7

1

18.884

5.19

0.715

5.33

5.33

2

19.007

5.19

0.715

5.33

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test material has been determined, with a mobile phase pH of 6.3, to be in the range 41400-213000, logPow 4.62-5.33