Registration Dossier
Registration Dossier
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EC number: 203-569-5 | CAS number: 108-29-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Principles of method if other than guideline:
- In addition, the solubility in n-octanol was determined.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- γ-valerolactone
- EC Number:
- 203-569-5
- EC Name:
- γ-valerolactone
- Cas Number:
- 108-29-2
- Molecular formula:
- C5H8O2
- IUPAC Name:
- 5-methyloxolan-2-one
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Temp.:
- 23 °C
- pH:
- 6.6
- Remarks on result:
- other: log Pow = -0.20
Any other information on results incl. tables
| Concentration of the test item nominal (mg/L) | Concentration of the test item found (mg/L) | Recovery(%) |
| 1019.60 | 992.30 | 97.32 |
| 971.76 | 950.79 | 97.84 |
| V water (mL) | V n-octanol (mL) | content in water (mg/L) | content in n-octanol (mg/L) | Pow | log Pow |
| 40 | 80 | 459.92 | 206.97 | 0.4500 | -0.35 |
| 40 | 40 | 621.99 | 286.11 | 0.4600 | -0.34 |
| 80 | 40 | 763.10 | 359.45 | 0.4710 | -0.33 |
| 40 | 80 | 433.50 | 198.67 | 0.4583 | -0.34 |
| 40 | 40 | 596.97 | 278.19 | 0.4660 | -0.33 |
| 80 | 40 | 739.91 | 346.31 | 0.4680 | -0.33 |
| Mean value | 0.4622 | -0.34 | |||
| Standard deviation ± | 0.0077 | 0.01 |
| m exp (mg) | m found, water (mg) | m found, oct. (mg) | m found, sum (mg) | Recovery* (%) | pH water |
| 40.78 | 18.40 | 16.56 | 34.95 | 85. 71 | 6.3 |
| 40.78 | 24.88 | 11.44 | 36.32 | 89.06 | 6.7 |
| 81 .57 | 61.05 | 14.38 | 75.43 | 92.47 | 6.6 |
| 38.87 | 17.34 | 15.89 | 33.23 | 85.50 | 6.4 |
| 38.87 | 23.88 | 11.13 | 35.01 | 90.06 | 6.7 |
| 77.74 | 59.19 | 13.85 | 73.05 | 93.96 | 6.9 |
| Mean value | 6.6 |
*For calculation of the recovery the value of m found, sum were used.
Remark: All results in the tables are calculated with non-rounded values.
To determine the recovery in the re-extracted octanol phases, three stock solutions with different
concentrations were prepared in n-octanol (water saturated) and aliquots were re-extracted with
water (octanol saturated) as detailed during sample preparation and analysed using the described
HPLC method with UV/Vis detection.
| m test item (mg) | V n-Octanol (ml) | Concentration in n-Octanol, nominal (mg/L) | Concentration, found after extraction (mg/L) | Recovery (%) |
| 50.82 | 50 | 1016.40 | 749.3688 | 73.73 |
| 745.7484 | 73.37 | |||
| 75.5 | 100 | 755.00 | 546.6013 | 72.40 |
| 549.9455 | 72.84 | |||
| 57.9 | 100 | 579.00 | 426.3467 | 73.64 |
A recovery rate of 73.2 % (mean value) was found (independent on the evaluated concentration).
In the following table, the content in n-octanol (marked in yellow) has been corrected by this recovery rate.
| V water (ml) | V n-octanol (ml) | content in water (mg/L) | content in n-octanol (mg/L) | Pow | log Pow |
| 40 | 80 | 459.92 | 282.75 | 0.6148 | -0.21 |
| 40 | 40 | 621.99 | 390.86 | 0.6284 | -0.20 |
| 80 | 40 | 763.10 | 491.05 | 0.6435 | -0.19 |
| 40 | 80 | 433.50 | 271.41 | 0.6261 | -0.20 |
| 40 | 40 | 596.97 | 380.04 | 0.6366 | -0.20 |
| 80 | 40 | 739.91 | 473.10 | 0.6394 | -0.19 |
| Mean value | 0.6315 | -0.20 | |||
| Standard deviation ± | 0.0105 | 0.01 |
| m exp (mg) | m found, water (mg) | m found, oct. (mg) | m found, sum (mg) | recovery* (%) | pH water |
| 40.78 | 18.40 | 22.62 | 41.02 | 100.57 | 6.3 |
| 40.78 | 24.88 | 15.63 | 40.51 | 99.34 | 6.7 |
| 81.57 | 61.05 | 19.64 | 80.69 | 98.92 | 6.6 |
| 38.87 | 17.34 | 21 .71 | 39.05 | 100.47 | 6.4 |
| 38.87 | 23.88 | 15.20 | 39.08 | 100.54 | 6.7 |
| 77.74 | 59.19 | 18.92 | 78.12 | 100.48 | 6.9 |
| Mean value | 6.6 |
* For calculation of the recovery the values of m tound , sum were used.
Remark: All results in the tables are calculated with non-rounded values.
Solubility in n-Octanol
Additionally, the solubility of the test item in n-octanol was visually
tested. The test item shows complete miscibility with n-octanol
at T = 23 °C and T = 20.0 °C ± 0.5 °C.
Partition Coefficient n-Octanol / Water (Pow)
log Pow = - 0.20
At pH = 6.6 (mean pH value of all tested water phases) and
T = 23 °C
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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