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EC number: 292-429-7 | CAS number: 90622-29-0
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 2010-02-24 to 2010-02-26
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP Guideline Study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 7.71
- Temp.:
- 40 °C
- pH:
- ca. 6.5
- Remarks on result:
- other: extrapolated overall weighted average
- Details on results:
- The test substance eluted as 13 peaks on the UV detector and 26 peaks on the ELSD.
For details see below. - Conclusions:
- Under the chromatographic conditions specified, the test substance eluted as 13 peaks on the UV detector and 26 peaks on the ELSD. The corresponding Log Pow for the test substance by UV ranged from 3.79 to > 7.87 (extrapolated), with an extrapolated overall weighted average of > 7.71 +/- 0.001.
- Executive summary:
The log Pow of Alkenes, C11 -12, hydroformylatenionproducts, distn. residues was determined according to OECD Guideline 117.
The test substance eluted as 13 peaks on the UV detector and 26 peaks on the ELSD. The corresponding Log Pow for the test substance by UV ranged from 3.79 to > 7.87 (extrapolated), with an extrapolated overall weighted average of > 7.71 +/- 0.001.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2009/06/17
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Test procedure in accordance with national standard methods (OECD) without GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 6
- Temp.:
- 25 °C
- Executive summary:
The log Pow of Alkenes, C13 -14, hydroformylation products, distn. residues was determined according to OECD 117.
The resulting equation was used to calculate the log Pow of the test substance: log Pow of Alkenes, C13 -14, hydroformylation products, distn. residues: 6.0
at 25 °C.
Referenceopen allclose all
CALIBRATION:
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Correlation log k and Pow:
Slope: 0.3386
Axis intercept: -0.8629
Correlation coefficient: 0.9721
MEASUREMENTS:
| Log POWbased on ELSD Data for the Test Substance | ||
| Sample Number (527C-126-) |
Offset adjusted Retention Time Mean ± SD1 |
Offset Adjusted Log POW Mean± SD1,2 |
| Peak 1 | 64.077 ± 0.006 | (> 7.09) ± 0.0001 |
| Peak 2 | 64.992 ± 0.008 | (> 7.11) ± 0.0002 |
| Peak 3 | 65.398 ± 0.006 | (> 7.12) ± 0.0001 |
| Peak 4 | 66.099 ± 0.007 | (> 7.13) ± 0.0001 |
| Peak 5 | 66.908 ± 0.006 | (> 7.15) ± 0.0001 |
| Peak 6 | 67.213 ± 0.008 | (> 7.15) ± 0.0002 |
| Peak 7 | 67.689 ± 0.010 | (> 7.16) ± 0.0002 |
| Peak 8 | 68.519 ± 0.009 | (> 7.18) ± 0.0002 |
| Peak 9 | 69.534 ± 0.010 | (> 7.20) ± 0.0002 |
| Peak 10 | 69.887 ± 0.018 | (>7.20) ± 0.0003 |
| Peak 11 | 70.467 ± 0.016 | (> 7.21) ± 0.0003 |
| Peak 12 | 70.953 ± 0.014 | (> 7.22) ± 0.0003 |
| Peak 13 | 71.369 ± 0.015 | (> 7.23) ± 0.0003 |
| Peak 14 | 71.996 ± 0.015 | (> 7.24) ± 0.0003 |
| Peak 15 | 73.018 ± 0.017 | (> 7.26) ± 0.0003 |
| Peak 16 | 73.719 ± 0.010 | (> 7.27) ± 0.0002 |
| Peak 17 | 74.421 ± 0.042 | (> 7.29) ± 0.0007 |
| Peak 18 | 75.051 ± 0.031 | (> 7.30) ± 0.0005 |
| Peak 19 | 75.896 ± 0.018 | (> 7.31) ± 0.0003 |
| Peak 20 | 77.053 ± 0.018 | (> 7.33) ± 0.0003 |
| Peak 21 | 77.928 ± 0.003 | (> 7.35) ± 0.00005 |
| Peak 22 | 78.710 ± 0.029 | (> 7.36) ± 0.0005 |
| Peak 23 | 79.433 ± 0.200 | (> 7.37) ± 0.003 |
| Peak 24 | 80.532 ± 0.078 | (> 7.39) ± 0.001 |
| Peak 25 | 82.028 ± 0.027 | (> 7.41) ± 0.0004 |
| Peak 26 | 88.088 ± 0.032 | (> 7.52) ± 0.0005 |
| 1Values obtained utilitzing Microsoft Excel 2000 in full precision mode | ||
| 2Values in parenthesis are extrapolated values | ||
| Log POWbased on UV Data for the Test Substance | ||
| Sample Number (527C-126-) |
Offset adjusted Retention Time Mean ± SD1 |
Offset Adjusted Log POW Mean± SD1,2 |
| Peak 1 | 6.582 ± 0.008 | 3.79 ± 0.002 |
| Peak 2 | 72.164 ± 0.027 | (> 7.25) ± 0.0005 |
| Peak 3 | 76.048 ± 0.027 | (> 7.31) ± 0.0005 |
| Peak 4 | 80.830 ± 0.038 | (> 7.39) ± 0.0005 |
| Peak 5 | 91.009 ± 0.052 | (> 7.55) ± 0.0008 |
| Peak 6 | 91.881 ± 0.047 | (> 7.56) ± 0.0007 |
| Peak 7 | 93.017 ± 0.132 | (> 7.58) ± 0.002 |
| Peak 8 | 94.940 ± 0.033 | (> 7.61) ± 0.0004 |
| Peak 9 | 99.239 ± 0.057 | (> 7.66) ± 0.0008 |
| Peak 10 | 100.545 ± 0.046 | (> 7.68) ± 0.0006 |
| Peak 11 | 104.525 ± 0.080 | (> 7.73) ± 0.001 |
| Peak 12 | 109.596 ± 0.156 | (> 7.79) ± 0.002 |
| Peak 13 | 115.951 ± 0.153 | (> 7.87) ± 0.002 |
| 1Values obtained utilitzing Microsoft Excel 2000 in full precision mode | ||
| 2Values in parenthesis are extrapolated values | ||
| Sample name | Conc. of sample Solution (mg/ml) | Retention time | K | log K | log Pow | % | log Pow fraction | log Pow Weighted average |
|
| Peak 1 | 79.2 | 4.015 | 0.6 |
-0.234 | 4.24 | 16.2 | 0.68 | 6.0 | |
| Peak 2 | 79.2 | 4.288 | 0.7 | -0.160 | 4.54 | 8.1 | 0.37 | ||
| Peak 3 | 79.2 | 7.7785 | 2.1 | 0.316 | 6.52 | 64.1 | 4.18 | ||
| Peak 4 | 79.2 | 9.2115 | 2.6 | 0.421 | 6.95 | 11.7 | 0.81 |
Description of key information
The log Pow for Alchisor CAL 145, Alkenes, C11 -12, hydroformylation products, distn. residues, is based on read-across from CAL 123 (see 'Read Across Justification Document') where the log Pow is based on an extrapolated weighted average of >7.71.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.71
- at the temperature of:
- 40 °C
Additional information
The log Pow for Alchisor CAL 145, alkenes C11 -12, hydroformylation products, distn. residues, is based on read-across from CAL 123 (see 'Read Across Justification Document') where the log Pow is based on an extrapolated weighted average of >7.71 (Schutt and Nixon, 2010).
The strategy for Alchisor CAL 145 has been to take the most sensitive study as the key study and, for this endpoint, the larger log Pow represents the highest potential for partitioning to octanol. Alchisor CAL 145 contains longer carbon chain length molecules than CAL 123 and as such it would be expected that the log Pow for CAL 145 would be the higher value than (or at least equivalent to) the value for CAL 123. Therefore, when compared to the supporting study by Conte (2009) with a log Pow of 6.0, the key study by Schutt and Nixon (2010) is taken as the log Kow for Alchisor CAL 145.
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