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EC number: 204-279-1 | CAS number: 118-82-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- August 1987 to February 1988
- Reliability:
- 1 (reliable without restriction)
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- The method used in the report has been described by Eadsforth, 1982 - Eadsforth, CV (1982) - The development of an HPLC analytical method for the determination of partition coefficients.
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 7.4
- pH:
- 6.9
- Conclusions:
- The determination of log Pow of the testing substance (4,4'-methylene-bis-2,6-di-tert-butyl phenol) by reverse-phase HPLC has shown that the value is quite high (7.4) or probably even higher, which may indicate that the bioavalability may be limited and the bioaccumulation potential moderate.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 10 February 2005-18 March 2005
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline Study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: ASTM E1147-92
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- Pow
- Partition coefficient:
- > 3 160 000
- Remarks on result:
- other: Details on pH and temperature are not reported
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Remarks on result:
- other: Details on pH and temperature are not reported
- Conclusions:
- the partition coefficient of the test material has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.50. A calculated estimation of partition coefficient gave a log10Pow result of 8.99.
- Executive summary:
Partition coefficient of greater the 3.16 x 106and log10Pow> 6.5, using HPLC method:
* Method A8 of Commission Directive 92/69/EEC.
* Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
* Method 830.7570 of the OPPTS Guidelines.
* ASTM E1147-92.
A calculated estimation of partition coefficient gave a log10Powresult of 8.99.- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Equivalent to OECD 117. No data on GLP.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 7.4
- pH:
- 6.9
- Remarks on result:
- other: Details on pH and temperature are not reported
- Details on results:
- No data provided on the test temperature.
- Conclusions:
- The value obtained by HPLC was 7.4 and by calculation 10.9.
- Executive summary:
The log n-octanol/water partition coefficient value of the test substance was determined by both reverse phase HPLC and by calculation from chemical structure. The value obtained by HPLC was 7.4 and by calculation 10.9.
Referenceopen allclose all
Note: The log n-octanol/water partition coefficient value of the testing substance was also determined by calculation from chemical structure. The model used was the fragment addition method of . Then, the program MEDCHEM (current software revision 3.32) installed on the VAX computer was used for this purpose.
Hansch, C and Leo, A (1979) Substituent constants for correlation analysis in chemistry and biology , J. Wiley and Sons, New York, 352 pp.
The result was log Pow = 10.9
Results:
Preliminary estimate
Approximate solubility in n-octanol: 16.7 g/L
Approximate solubility in water: <5.00 x 10-3g/L
Approximate Pow: >3.33 x 103
Log10Pow: >3.52
Definitive test
Calibration:
The retention times of thiourea and the retention times, capacity factors (k) and log10Powvalues for the reference standards are shown in the following tables:
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
2.864 |
2.860 |
2.862 |
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
Acetanilide |
3.630 |
3.628 |
3.629 |
0.268 |
-0.572 |
1.16 |
Benzene |
6.235 |
6.231 |
6.233 |
1.18 |
7.11 |
2.1 |
Toluene |
8.592 |
8.586 |
8.589 |
2.00 |
0.301 |
2.7 |
Naphthalene |
10.898 |
10.888 |
10.893 |
2.81 |
0.448 |
3.6 |
Phenanthrene |
22.596 |
22.564 |
22.580 |
6.89 |
0.838 |
4.5 |
Triphenylamine |
49.321 |
49.407 |
49.364 |
16.2 |
1.21 |
5.7 |
DDT |
69.050 |
69.252 |
69.151 |
23.2 |
1.37 |
6.5 |
Partition coefficient of sample
The retention times, capacity factors and log10Powvalues determined for the sample are shown in the following table:
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
1 |
99.910 |
>23.2 |
>1.37 |
>6.50 |
2 |
99.914 |
>23.2 |
>1.37 |
>6.50 |
Mean log10Pow: >6.50
Partition coefficient: >3.16 x 106
A calculated value of partition coefficient gave a log10Powresult of 8.99.
The log Pow value was also calculated from chemical structure using the fragment-addition method of Hansch and Leo (1979). The calculated value is 10.9.
Description of key information
Experimental results: OECD 117, GLP. The log n-octanol/water partition coefficient value of the test substance was determined by both reverse phase HPLC and by calculation from chemical structure. The value obtained by HPLC was > 6.5 and by calculation 8.99
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 8.9
- at the temperature of:
- 25 °C
Additional information
Key study: Experimental results: OECD 117, GLP. The log n-octanol/water partition coefficient value of the test substance was determined by both reverse phase HPLC and by calculation from chemical structure. The value obtained by HPLC was > 6.5 and by calculation 8.99. Extrapolation of the HPLC-curve indicates that it is likely that the calculated value is correct.
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