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EC number: 665-911-3 | CAS number: 5855-23-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 16 Jul - 17 Jul 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hessisches Ministerium für Umwelt, Klimaschutz, Landwirtschaft und Verbraucherschutz, Wiesbaden, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
- EC Number:
- 665-911-3
- Cas Number:
- 5855-23-2
- Molecular formula:
- C14 H17 N O
- IUPAC Name:
- 1-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 25 °C
- pH:
- 7
Any other information on results incl. tables
Calibration RUN 1
| Calibration substance | 1. Inj. tR [min] | 2. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) |
| Acetanilide | 0.602 | 0.599 | 0.601 | 0.2107 | -0.6764 | 1.0 |
| Cinnamyl alcohol | 0.679 | 0.679 | 0.679 | 0.3690 | -0.4330 | 1.9 |
| 2,6-Dichlorobenzonitrile | 1.042 | 1.041 | 1.042 | 1.0998 | 0.0413 | 2.6 |
| Allyl phenyl ether | 1.252 | 1.256 | 1.254 | 1.5282 | 0.1842 | 2.9 |
| Benzophenone | 1.239 | 1.240 | 1.240 | 1.4990 | 0.1758 | 3.2 |
| Cumene (Isopropylbenzene) | 2.074 | 2.074 | 2.074 | 3.1815 | 0.5026 | 3.7 |
| Diphenyl ether | 1.856 | 1.860 | 1.858 | 2.7460 | 0.4387 | 4.2 |
| Dibenzyl | 2.800 | 2.798 | 2.799 | 4.6431 | 0.6668 | 4.8 |
| Fluoranthene | 3.135 | 3.134 | 3.135 | 5.3196 | 0.7259 | 5.1 |
1) from OECD guideline 117, adopted 13. April 2004
2) 2. Inj. from Cal. Mix 1 and Cal. Mix 2
Regression: log POW = a + b * log k'
Parameters: a = 2.7744
b = 2.7249
Correlation coefficient: r = 0.9739
log Pow of the test item
| 1. Inj. tR [min] | 2. Inj. tR [min] | 3. Inj. tR [min] | 4. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) | |
| Test item | 1.432 | 1.439 | 1.437 | 1.434 | 1.436 | 1.8942 | 0.2774 | 3.53 |
Calibration RUN 2
| Calibration substance | 1. Inj. tR [min] | 2. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) |
| Acetanilide | 0.599 | 0.597 | 0.598 | 0.2105 | -0.6767 | 1.0 |
| Cinnamyl alcohol | 0.692 | 0.677 | 0.685 | 0.3856 | -0.4138 | 1.9 |
| 2,6-Dichlorobenzonitrile | 1.033 | 1.039 | 1.036 | 1.0972 | 0.0403 | 2.6 |
| Allyl phenyl ether | 1.268 | 1.270 | 1.269 | 1.5688 | 0.1956 | 2.9 |
| Benzophenone | 1.240 | 1.239 | 1.240 | 1.5091 | 0.1787 | 3.2 |
| Cumene (Isopropylbenzene) | 2.081 | 2.092 | 2.087 | 3.2237 | 0.5084 | 3.7 |
| Diphenyl ether | 1.869 | 1.859 | 1.864 | 2.7733 | 0.4430 | 4.2 |
| Dibenzyl | 2.799 | 2.821 | 2.810 | 4.6883 | 0.6710 | 4.8 |
| Fluoranthene | 3.139 | 3.160 | 3.150 | 5.3755 | 0.7304 | 5.1 |
1) from OECD guideline 117, adopted 13. April 2004
2) 2. Inj. from Cal. Mix 1 and Cal. Mix 2
Regression: log POW = a + b * log k'
Parameters: a = 2.7577
b = 2.7316
Correlation coefficient: r = 0.9743
log Pow of the test item
| 1. Inj. tR [min] | 2. Inj. tR [min] | 3. Inj. tR [min] | 4. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) | |
| Test item | 1.411 | 1.432 | 1.435 | 1.428 | 1.427 | 1.8877 | 0.2759 | 3.51 |
Final Results
The partition coefficients (1-octanol/water) of the test item was determined according to the European Commission Council Regulation (EC) No 440/2008 amended by Commission Regulation (EU) 2016/266, Annex, method A.24, OECD Guideline 117 and US EPA Product Properties Test Guideline OCSPP 830.7570 (HPLC-method).
Nine neutral calibration substances were injected into an HPLC-system under the same analytical conditions as the test item (column temperature 25 °C). Calibration curves were created by using the measured retention times (log k’-values) and the known log POW-values of the calibration substances for linear regression.
The measured log k’-values of the test item was within the calibrated log k’-range. From the resulted calibration curves and their equations, the log POW value of the test item was interpolated. The partition coefficients (1-octanol / water) of the test item was:
Partition coefficients (1-octanol / water) of the test item, technical substance, at 25 °C
| RUN 1 | RUN 2 | |
| log Pow | 3.53 | 3.51 |
| log Pow (mean) | 3.5 | |
| Pow | 3162 | |
Applicant's summary and conclusion
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