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EC number: 417-310-0 | CAS number: 72903-27-6
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:
- From 1st Oct 2010 to 04 Nov 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of relevant results.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Swiss GLP Monitoring Authorities (inspected on 04-05 May 2009 / signed on 17 July 2009)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- other: KowWin calculation method (Epiwin v3.10)
- Type:
- log Pow
- Partition coefficient:
- 2.46
- Temp.:
- 30 °C
- pH:
- 6
- Remarks on result:
- other: cis isomer
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.61
- Temp.:
- 30 °C
- pH:
- 6
- Remarks on result:
- other: trans isomer
- Details on results:
- See "Any other information on results incl tables"
- Conclusions:
- The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
- Executive summary:
Introduction.
Partition Coefficient of the test substance was determined using the HPLC method, EU Method A8 / OECD Method 117.
Method.
A preliminary assessment of the partition coefficient was made based on the KowWin calculation method (Epiwin v3.10) using the structure of the test material; an estimated log P of 3.09 was calculated using this QSAR. The definitive test was carried out using the HPLC method at a slightly acidic pH at which no significant dissociation of the test material occurs.
Results
The substance elutes as two peaks, having logPow values of 2.46 and 2.61 at 30°C, corresponding to cis and trans isomers respectively, based on typical ratio.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 23rd December 1994 to 31 March 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- Study conducted in compliance with agreed protocols, however, the result should be considered with restrictions due to choice of reference substances. pH at which experiment was carried out is not reported in the study report.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of inspection: 31st January 1994 Date of signature: 16th March 1994
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Container: metal canister
Storage conditions: Room temperature until 1st December 1994, thereafter room temperature in the dark. - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.04
- Temp.:
- 30 °C
- Remarks on result:
- other: cis isomer; pH not stated in the study report
- Type:
- log Pow
- Partition coefficient:
- 3.19
- Temp.:
- 30 °C
- Remarks on result:
- other: trans isomer; pH not stated in the study report
- Details on results:
- The mean retention time of thiourea was determined to be 2.802 minutes.
The preliminary test determined the partition coefficient to be greater than 182. (Log 10 Pow = >2.26). - Conclusions:
- The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
- Executive summary:
Method: The experimental procedure used complied with that specified in EU Method A8, with HPLC.
Result:
The substance elutes as two peaks, having logPow values of 3.04 and 3.19 at 30°C, corresponding to cis and trans isomers respectively, based on typical ratio.
Referenceopen allclose all
Preliminary estimate
A preliminary assessment of the partition coefficient was made based on the KowWin calculation method (Epiwinv3.10) using the structure of the test material:
Approximate Pow: 1230
LogPow estimate: 3.09
Test (HPLC method)
The capacity factor was determined using the equation: k = (tr– t0) / t0, where:
K = capacity factor
tr= retention time
t0 = dead time (min)
Calibration
The retention times, capacity factors (k) and log10Powvalues for the reference standards are shown in table 4.2.
Table 4.2
|
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
Mean RT |
STD |
CV % |
K |
Log10 K |
Log10Pow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
|
|
(To) Dead Time |
3.70 |
3.70 |
3.70 |
3.70 |
3.70 |
3.70 |
0.00 |
0.00% |
0 |
- |
- |
Anisole |
7.67 |
7.68 |
7.68 |
7.66 |
7.68 |
7.67 |
0.01 |
0.12% |
1.07 |
0.031 |
2.10 |
EthylBenzoate |
8.86 |
8.86 |
8.86 |
8.85 |
8.87 |
8.86 |
0.01 |
0.08% |
1.39 |
0.144 |
2.60 |
Toluene |
10.19 |
10.19 |
10.20 |
10.18 |
10.20 |
10.19 |
0.01 |
0.08% |
1.75 |
0.244 |
2.70 |
Ethyl Benzene |
12.98 |
12.99 |
12.99 |
12.97 |
13.00 |
12.99 |
0.01 |
0.09% |
2.51 |
0.400 |
3.20 |
Cumene |
16.22 |
16.23 |
16.24 |
16.22 |
16.24 |
16.23 |
0.01 |
0.06% |
3.39 |
0.530 |
3.70 |
Biphenyl |
18.21 |
18.24 |
18.25 |
18.23 |
18.26 |
18.24 |
0.02 |
0.11% |
3.93 |
0.594 |
4.00 |
From the calibration curve (see"background attached material") the following data were obtained:
Correlation |
0.9921 |
Slope |
3.2128 |
Intercept |
2.0094 |
Partition coefficient of sample
The retention times, capacity factors (k) and log10Pow values determined for the sample are shown in table 4.3.
Table 4.3
|
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
Mean RT |
STD |
CV % |
K |
Log10 K |
Log10Pow |
|
(min) |
(min) |
(min) |
(min) |
(min) |
(min) |
|
|
|
|
|
(To) Dead Time |
3.70 |
3.70 |
3.70 |
3.70 |
3.70 |
3.70 |
0.00 |
0.00% |
0.00 |
- |
- |
isomer 1 (cis) |
8.81 |
8.81 |
8.80 |
8.82 |
8.82 |
8.81 |
0.01 |
0.09% |
1.382 |
0.140 |
2.46 |
isomer 2 (trans) |
9.38 |
9.38 |
9.37 |
9.39 |
9.38 |
9.38 |
0.01 |
0.08% |
1.535 |
0.186 |
2.61 |
RT= Retention time
Mean RT= Mean retention time
STD= standard deviation
CV= coefficient of variation
The partition coefficient was calculated using the following equation:
Log10Pow = slope x Log10K + intercept
Retention time of calibration standards
Standard |
Retention time (minutes) |
||
Injection 1 |
Injection 2 |
Injection 3 |
|
Benzyl alcohol |
3.551 |
3.547 |
3.55 |
Benzonitrile |
3.965 |
3.960 |
3.96 |
Benzene |
4.873 |
4.867 |
4.87 |
Toluene |
5.985 |
5.977 |
5.98 |
Naphthalene |
6.957 |
6.946 |
6.95 |
Phenanthrene |
11.348 |
11.323 |
11.3 |
Triphenylamine |
22.511 |
22.457 |
22.5 |
DDT |
28.062 |
28.007 |
28.0 |
Capacity factors k, Lok K and Log Pow for standards
Standard |
Capacity factor k |
Log10K |
Log10Pow |
Benzyl alcohol |
0.267 |
-0.573 |
1.1 |
Benzonitrile |
0.414 |
-0.383 |
1.6 |
Benzene |
0.738 |
-0.132 |
2.1 |
Toluene |
1.14 |
5.50E-02 |
2.7 |
Naphthalene |
1.48 |
0.171 |
3.6 |
Phenanthrene |
3.05 |
0.484 |
4.5 |
Triphenylamine |
7.02 |
0.847 |
5.7 |
DDT |
9.01 |
0.954 |
6.2 |
Retention times of test material
Injection |
Retention time (min) |
Capacity factor k |
Log10 k |
Log10 Pow |
Mean |
1 2 |
6.045 6.039 |
1.16 1.16 |
6.33E-02 6.26E-02 |
3.04 3.04 |
3.04 |
1 2 |
6.389 6.383 |
1.28 1.28 |
0.107 0.107 |
3.19 3.19 |
3.19 |
Description of key information
Partition coefficients Log Kow= 2.46 and 2.61 (cis- and trans- isomer respectively) (experimental, HPLC method; at 30°C and pH6)
Low potential for bioaccumulation.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.61
- at the temperature of:
- 30 °C
Additional information
Two tests were performed to determine the partition coefficient of the test material. Both tests were identical excepted in the selection of the reference substances used to extrapolate the logKow of the test substance. Results were found to be consistent, considering an accuracy of +/-0.5 unit for the HPLC method. However, the reference substances selected in the Firmenich study were considered more appropriate to determine the partition coefficient of the test substance: i.e. selected with better structural similarity and to cover a range of the predicted value +/- 2 (logKow from 2.1 to 4.00) in this key study, whereas common references were used in the supporting SPL study (log Kow from 1.1 to 6.2).
For purpose of CSA, the higher value of the two isomers (worst-case) is retained as key data.
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