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EC number: 910-757-7 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 19 December 2009 to 20 December 2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Remarks:
- Date of GLP inspection: 15 September 2009 Date of Signature on GLP certificate: 26 November 2009
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.8
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Please see section “any other information on results” as this information contains tables, etc. and it would be rendered less comprehensible separated. It is assumed that log Kow for reference substances were determined at 20 - 25°C, as recommended in OECD 107; therefore, a temperature of 20°C is associated with this estimation for the test substance.
- Conclusions:
- The partition coefficient of the test material has been determined to be 6290, log10 Pow = 3.80.
- Executive summary:
The partition coefficient of the test material has been estimated using the HPLC method. The method employed complied with that specified in the current OECD Guidelines for Testing of Chemicals. Testing was conducted between 19 December 2009 and 20 December 2009. The determination was carried out using the HPLC Method, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. The partition coefficient of the test material has been determined to be 6.29 x 10e3, log10 Pow = 3.80.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 19 Decemeber 2009 to 09 February 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Remarks:
- Date of GLP inspection: 15 September 2009 Date of Signature on GLP certificate: 29 November 2009
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.81
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Preliminary result:
Approximate solubility in n-octanol: >1.01 x 10e3 g/L
Approximate solubility in water: <4.64 x 10e-2 g/L
Approximate Pow: >2.17 x 10e4
Log10 Pow: >4.34
Definitive result:
Mean log10 Pow: 3.81
Partition coefficient: 6.44 x 10e3 - Conclusions:
- The partition coefficient of the test material has been determined to be 6.44 x 10e3, log10 Pow 3.81.
- Executive summary:
Partition Coefficient (n-octanol/water). 6.44 x 10e3 (log10 Pow of 3.81) using the HPLC method, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Referenceopen allclose all
Results
Preliminary estimate
Approximate
solubility in n-octanol: >53.3 % w/w
Approximate solubility in water: <4.32 x 10-3g/l
Approximate Pow: >1.23 x 104
Log10Pow: >4.09
Definitive test
Calibration
The retention times of the dead time and the retention times, capacity factors (k) and log10 Powvalues for the reference standards are shown in the following tables:
Table 4.2
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.634 |
1.628 |
1.631 |
Table4.3
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
Benzene |
2.926 |
2.903 |
2.915 |
0.787 |
-0.104 |
2.1 |
Toluene |
3.779 |
3.742 |
3.761 |
1.31 |
0.116 |
2.7 |
Naphthalene |
4.617 |
4.562 |
4.590 |
1.81 |
0.259 |
3.6 |
Phenanthrene |
8.538 |
8.404 |
8.471 |
4.19 |
0.623 |
4.5 |
Triphenylamine |
19.296 |
18.984 |
19.140 |
10.7 |
1.03 |
5.7 |
DDT |
27.131 |
26.743 |
26.637 |
15.5 |
1.19 |
6.5 |
Please see attached Figure 4.1 Calibration Curve
Partition coefficient of sample
The retention times, capacity factors and log10 Powvalues determined for the sample are shown in the following table:
Table 4.4
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
1 |
5.762 |
2.53 |
0.404 |
3.80 |
2 |
5.756 |
2.53 |
0.403 |
3.80 |
Mean
log10Pow: 3.80
Partition coefficient: 6.29 x 103
Calibration
The retention times of the dead time and the retention times, capacity factors (k) and log10 Powvalues for the reference standards are shown in the following tables:
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.610 |
1.608 |
1.609 |
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
Benzene |
2.874 |
2.870 |
2.872 |
0.785 |
-0.105 |
2.1 |
Toluene |
3.703 |
3.698 |
3.701 |
1.300 |
0.114 |
2.7 |
Naphthalene |
4.513 |
4.507 |
4.510 |
1.803 |
0.256 |
3.6 |
Phenanthrene |
8.311 |
8.298 |
8.305 |
4.161 |
0.619 |
4.5 |
Triphenylamine |
18.751 |
18.718 |
18.735 |
10.644 |
1.027 |
5.7 |
DDT |
26.380 |
26.340 |
26.360 |
15.383 |
1.187 |
6.5 |
Calibration Curve - see attcahed document
Partition coefficient of sample
The retention times, capacity factors and log10 Powvalues determined for the sample are shown in the following table:
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
1 |
5.688 |
2.535 |
0.404 |
3.81 |
2 |
5.683 |
2.532 |
0.403 |
3.81 |
Description of key information
log Kow = 3.80
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.8
- at the temperature of:
- 20 °C
Additional information
The log Kow of the reaction mass of divinylbenzene and ethylstyrene was determined to be 3.80. The HPLC estimation method did not produce chromotographic resolution of the component isomers. However, calculation of log Kow of these components using the structure-fragment method (KOWWIN) indicates similar log Kow values for divinylbenzene (3.80) and ethylstyrene (3.93). The calculation method, as well as reported measured log Kow values (see SS_DVB:Japan 1992), for DVB indicate little difference in log Pow for positional isomers of these substances. The single value of log Kow resulting from the HPLC estimation is therefore regarded to give a suitable representation of the log Kow of the closely related components.
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