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EC number: 295-155-6 | CAS number: 91844-86-9 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Artemisia pallens, Compositae.
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Remarks:
- Calculation method based on multiple QSAR results. Therefore, this calculation method is summarised as if it was QSAR results.
- Adequacy of study:
- key study
- Study period:
- 25 February to 26 February 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity
2. MODEL (incl. version number)
iSafeRat® WatSol v1.9
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See attached Study Report for further details.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF for further details.
5. APPLICABILITY DOMAIN
See attached QMRF/Study Report for further details.
6. ADEQUACY OF THE RESULT
See attached Study Report for further details. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The water solubility of each constituent was determined using an algorithm based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as QSAR models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004). The determination was performed using regression method in which validated log KOW values are plotted against the log of subcooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a calculation method based on equilibrium thermodynamic principles.
- GLP compliance:
- no
- Remarks:
- QSAR model
- Type of method:
- other: QSAR model
- Remarks:
- The data used for water solubility values come from studies which have been carried out using the method recommended in the OECD guideline 105, i.e. shake-flask (OECD, 1995a).
- Key result
- Water solubility:
- 1 600 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #1
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.005 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #2
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 16.2 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #3
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 37.2 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #4
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 12.1 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.917 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #6
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.007 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #7
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 50.6 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #8
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.31 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #9
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 39.9 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #10
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.003 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #11
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.51 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #12
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 1 410 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #13
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.48 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #14
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 18.6 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #15
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #16
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 46.7 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #17
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 11 500 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #18
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.001 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #19
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 9.81 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #20
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Key result
- Water solubility:
- 0.002 mg/L
- Conc. based on:
- other: constituent
- Remarks:
- #21
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not relevant for QSAR
- Details on results:
- No uncertainty estimation is provided.
- Conclusions:
- A calculation method prediction was performed to determine the water solubility of the consituents of the test item taking into account intermolecular interactions. These values have been determined from the water solubility value when the constituent is considered as a pure substance.
- Executive summary:
A calculation method prediction was performed to determine the water solubility of the consituents of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 105, "Water Solubility" (OECD, 1995) adapted for testing as a mixture using the Water Accomodated Fraction method (WAF). The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The water solubility of each constituent was determined using an algorithm based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as QSAR models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004). The determination was performed using regression method in which validated log KOW values are plotted against the log of subcooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD 105 guideline or an adaptation of these. Further to this the water solubility of the WAF is determined by using a calculation method based on equilibrium thermodynamic principles.
The WATER SOLUBILITY of the constituents of the test item were determined as follow:
Constituents
water solubility
(mg constituent.L-1) at 25°C
(pure)
water solubility
(mg constituent.L-1) at 25°C
(mixed within the test item)
const1 2.89E+03
1.60E+03
const2 1.92E-02
5.32E-03
const3 1.84E+02
1.62E+01
const4 4.93E+02
3.72E+01
const5 4.93E+02
1.21E+01
const6 7.00E+01
9.17E-01
const7 1.75E-01
6.90E-03
const8 3.42E+03
5.06E+01
const9 3.05E+01
3.10E-01
const10 1.97E+03
3.99E+01
const11 1.06E-01
2.61E-03
const12 3.83E+01
5.10E-01
const13 1.81E+05
1.41E+03
const14 6.80E+01
4.80E-01
const15 2.49E+03
1.86E+01
const16 2.21E-02
4.96E-04
const17 6.84E+03
4.67E+01
const18 1.61E+06
1.15E+04
const19 5.01E-02
6.81E-04
const20 9.28E+03
9.81E+00
const21 5.76E+00
1.66E-03
No uncertainty estimation is provided.
Reference
The WATER SOLUBILITY of the constituents of the test item were determined as follow:
Constituents | water solubility (mg constituent.L-1) at 25°C (pure) | water solubility (mg constituent.L-1) at 25°C (mixed within the test item) |
| const1 | 2.89E+03 | 1.60E+03 |
| const2 | 1.92E-02 | 5.32E-03 |
| const3 | 1.84E+02 | 1.62E+01 |
| const4 | 4.93E+02 | 3.72E+01 |
| const5 | 4.93E+02 | 1.21E+01 |
| const6 | 7.00E+01 | 9.17E-01 |
| const7 | 1.75E-01 | 6.90E-03 |
| const8 | 3.42E+03 | 5.06E+01 |
| const9 | 3.05E+01 | 3.10E-01 |
| const10 | 1.97E+03 | 3.99E+01 |
| const11 | 1.06E-01 | 2.61E-03 |
| const12 | 3.83E+01 | 5.10E-01 |
| const13 | 1.81E+05 | 1.41E+03 |
| const14 | 6.80E+01 | 4.80E-01 |
| const15 | 2.49E+03 | 1.86E+01 |
| const16 | 2.21E-02 | 4.96E-04 |
| const17 | 6.84E+03 | 4.67E+01 |
| const18 | 1.61E+06 | 1.15E+04 |
| const19 | 5.01E-02 | 6.81E-04 |
| const20 | 9.28E+03 | 9.81E+00 |
| const21 | 5.76E+00 | 1.66E-03 |
Description of key information
The apparent water solubilities of the constituents of the substance at ambient temperature (21 components covering more than 81% of the composition) were determined to be between 0.000496 and 11500 mg/L each at 25°C (estimations based on valid QSAR estimations).
Key value for chemical safety assessment
Additional information
No study was conducted on the oil itself.
The test item is a natural complex substance (NCS). It is a mixture of several constituents, but 21 of them represent more than 81% of that mixture.
Water solubility of the 21 constituents of the test item were calculated using valid QSAR estimations.
Finally, apparent water solubility of each of these 21 constituents was reported below:
| const1 | 2.89E+03 | 1.60E+03 |
| const2 | 1.92E-02 | 5.32E-03 |
| const3 | 1.84E+02 | 1.62E+01 |
| const4 | 4.93E+02 | 3.72E+01 |
| const5 | 4.93E+02 | 1.21E+01 |
| const6 | 7.00E+01 | 9.17E-01 |
| const7 | 1.75E-01 | 6.90E-03 |
| const8 | 3.42E+03 | 5.06E+01 |
| const9 | 3.05E+01 | 3.10E-01 |
| const10 | 1.97E+03 | 3.99E+01 |
| const11 | 1.06E-01 | 2.61E-03 |
| const12 | 3.83E+01 | 5.10E-01 |
| const13 | 1.81E+05 | 1.41E+03 |
| const14 | 6.80E+01 | 4.80E-01 |
| const15 | 2.49E+03 | 1.86E+01 |
| const16 | 2.21E-02 | 4.96E-04 |
| const17 | 6.84E+03 | 4.67E+01 |
| const18 | 1.61E+06 | 1.15E+04 |
| const19 | 5.01E-02 | 6.81E-04 |
| const20 | 9.28E+03 | 9.81E+00 |
| const21 | 5.76E+00 | 1.66E-03 |
As the substance is a UVCB with constituents of different solubility, the global solubility of the substance will depend on the composition and the loading rate (with varying ratio of constituents in the dissolved phase). Therefore we reported the water solubility of the 21 components of the substance in the range between 0.000496 and 11500 mg/L each at 25°C and no single key value was retained (nor calculated weighted WS nor worst-case).
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