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EC number: 838-724-1 | CAS number: 94568-76-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 10 Mar - 19 Jun 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:
- Hess- Ministerium für Umwelt, Klimaschutz, Landwirtschaft und Verbraucherschutz, Wiesbaden, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,1,3-trimethyl-2,3-dihydro-1H-inden-4-amine
- EC Number:
- 838-724-1
- Cas Number:
- 94568-76-0
- Molecular formula:
- C12H17N
- IUPAC Name:
- 1,1,3-trimethyl-2,3-dihydro-1H-inden-4-amine
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 25 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 25 °C
- pH:
- 10
Any other information on results incl. tables
Experiments at pH 7
calibration data pH 7/RUN 1
| Calibration substance | 1. Inj. tR [min] | 2. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) |
| Acetanilide | 0.700 | 0.716 | 0.708 | 0.2292 | - 0.6398 | 1.0 |
| Cinnamyl alcohol | 0.789 | 0.806 | 0.798 | 0.3845 | -0.4150 | 1.9 |
| 2,6-Dichlorobenzonitrile | 1.183 | 1.198 | 1.191 | 1.0668 | 0.0281 | 2.6 |
| Allyl phenyl ether | 1.387 | 1.393 | 1.390 | 1.4132 | 0.1502 | 2.9 |
| Benzophenone | 1.382 | 1.401 | 1.392 | 1.4158 | 0.1510 | 3.2 |
| Cumene (Isopropylbenzene) | 2.230 | 2.224 | 2.227 | 2.8663 | 0.4573 | 3.7 |
| Diphenyl ether | 2.015 | 2.037 | 2.026 | 2.5174 | 0.4009 | 4.2 |
| Dibenzyl | 2.975 | 2.968 | 2.972 | 4.1589 | 0.6190 | 4.8 |
| Fluoranthene | 3.339 | 3.342 | 3.341 | 4.7995 | 0.6812 | 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 = 2.8035
b = 2.9095
Correlation coefficient: r = 0.9763
log Pow of the test item
| 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) |
| Technical substance | 1.591 | 1.592 | 1.594 | 1.594 | 1.593 | 1.7652 | 0.2468 | 3.52 |
calibration data pH 7/RUN 2
| Calibration substance | 1. Inj. tR [min] | 2. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) |
| Acetanilide | 0.694 | 0.693 | 0.694 | 0.2210 | -0.6557 | 1.0 |
| Cinnamyl alcohol | 0.787 | 0.783 | 0.785 | 0.3820 | -0.4179 | 1.9 |
| 2,6-Dichlorobenzonitrile | 1.175 | 1.175 | 1.175 | 1.0687 | 0.0288 | 2.6 |
| Allyl phenyl ether | 1.394 | 1.497 | 1.446 | 1.5449 | 0.1889 | 2.9 |
| Benzophenone | 1.384 | 1.383 | 1.384 | 1.4357 | 0.1571 | 3.2 |
| Cumene (Isopropylbenzene) | 2.223 | 2.341 | 2.282 | 3.0176 | 0.4797 | 3.7 |
| Diphenyl ether | 2.020 | 2.018 | 2.019 | 2.5546 | 0.4073 | 4.2 |
| Dibenzyl | 2.962 | 3.095 | 3.029 | 4.3319 | 0.6367 | 4.8 |
| Fluoranthene | 3.339 | 3.475 | 3.407 | 4.9982 | 0.6988 | 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 = 2.7876
b = 2.8300
Correlation coefficient: r = 0.9730
log Pow of the test item
| 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) |
| Technical substance | 1.581 | 1.582 | 1.582 | 1.585 | 1.583 | 1.7861 | 0.2519 | 3.50 |
Experiments at pH 10
calibration data pH 10/RUN 1
| Calibration substance | 1. Inj. tR [min] | 2. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) |
| Acetanilide | 0.683 | 0.684 | 0.684 | 0.2119 | -0.6739 | 1.0 |
| Cinnamyl alcohol | 0.774 | 0.773 | 0.774 | 0.3715 | -0.4301 | 1.9 |
| 2,6-Dichlorobenzonitrile | 1.160 | 1.161 | 1.161 | 1.0576 | 0.0243 | 2.6 |
| Allyl phenyl ether | 1.371 | 1.373 | 1.372 | 1.4326 | 0.1561 | 2.9 |
| Benzophenone | 1.366 | 1.367 | 1.367 | 1.4229 | 0.1532 | 3.2 |
| Cumene (Isopropylbenzene) | 2.196 | 2.199 | 2.198 | 2.8963 | 0.4618 | 3.7 |
| Diphenyl ether | 1.991 | 1.992 | 1.992 | 2.5310 | 0.4033 | 4.2 |
| Dibenzyl | 2.929 | 2.930 | 2.930 | 4.1941 | 0.6226 | 4.8 |
| Fluoranthene | 3.301 | 3.305 | 3.303 | 4.8564 | 0.6863 | 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 = 2.8252
b = 2.8305
Correlation coefficient: r = 0.9748
log Pow of the test item
| 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) |
| Technical substance | 1.569 | 1.566 | 1.572 | 1.566 | 1.568 | 1.7806 | 0.2506 | 3.53 |
calibration data pH 10/RUN 2
| Calibration substance | 1. Inj. tR [min] | 2. Inj. tR [min] | Mean tR [min] | k' | log k' | log Pow 1) |
| Acetanilide | 0.683 | 0.684 | 0.684 | 0.2119 | -0.6739 | 1.0 |
| Cinnamyl alcohol | 0.772 | 0.773 | 0.773 | 0.3697 | -0.4322 | 1.9 |
| 2,6-Dichlorobenzonitrile | 1.164 | 1.160 | 1.162 | 1.0603 | 0.0254 | 2.6 |
| Allyl phenyl ether | 1.372 | 1.372 | 1.372 | 1.4326 | 0.1561 | 2.9 |
| Benzophenone | 1.366 | 1.366 | 1.366 | 1.4220 | 0.1529 | 3.2 |
| Cumene (Isopropylbenzene) | 2.197 | 2.197 | 2.197 | 2.8954 | 0.4617 | 3.7 |
| Diphenyl ether | 1.994 | 1.991 | 1.993 | 2.5328 | 0.4036 | 4.2 |
| Dibenzyl | 2.931 | 2.929 | 2.930 | 4.1950 | 0.6227 | 4.8 |
| Fluoranthene | 3.308 | 3.305 | 3.307 | 4.8626 | 0.6869 | 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 = 2.8258
b = 2.8277
Correlation coefficient: r = 0.9747
log Pow of the test item
| 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) |
| Technical substance | 1.568 | 1.568 | 1.566 | 1.568 | 1.568 | 1.7793 | 0.2502 | 3.53 |
Final Results
The partition coefficients (1-octanol/water) of the technical substance at pH 7 and pH 10 were 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 for pH 7 and pH 10 of the test item were within the calibrated log k’-range. From the resulted calibration curves and their equations, the log POW values of the test item were interpolated for pH 7 and pH 10. The partition coefficients (1-octanol / water) of the test item were:
Partition coefficients (1-octanol / water) of the technical substance, at 25 °C
| pH 7 | pH 10 | |||
| RUN 1 | RUN 2 | RUN 1 | RUN 2 | |
| log Pow | 3.52 | 3.50 | 3.53 | 3.53 |
| log Pow (mean) | 3.5 | 3.5 | ||
| Pow | 3162 | 3162 | ||
Applicant's summary and conclusion
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