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EC number: - | CAS number: -
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:
- 08 December 2021 to 14 December 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:
- 3.25 mg/L
- Conc. based on:
- other: const#1
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 255 mg/L
- Conc. based on:
- other: const#2
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.213 mg/L
- Conc. based on:
- other: const#3
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 431 mg/L
- Conc. based on:
- other: const#4
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 13.2 mg/L
- Conc. based on:
- other: const#5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.165 mg/L
- Conc. based on:
- other: const#6
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.297 mg/L
- Conc. based on:
- other: const#7
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 118 mg/L
- Conc. based on:
- other: const#8
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.264 mg/L
- Conc. based on:
- other: const#9
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 3.04 mg/L
- Conc. based on:
- other: const#10
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 6.59 mg/L
- Conc. based on:
- other: const#11
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.059 mg/L
- Conc. based on:
- other: const#12
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 5.53 mg/L
- Conc. based on:
- other: const#13
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 2.21 mg/L
- Conc. based on:
- other: const#14
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.023 mg/L
- Conc. based on:
- other: const#15
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 45.7 mg/L
- Conc. based on:
- other: const#16
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.012 mg/L
- Conc. based on:
- other: const#17
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 19.6 mg/L
- Conc. based on:
- other: const#18
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Key result
- Water solubility:
- 0.015 mg/L
- Conc. based on:
- other: const#19
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- 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 5.76E+00
3.25E+00
const2 4.41E+03
2.55E+02
const3 3.58E+00
2.13E-01
const4 4.82E+03
4.31E+02
const5 2.09E+02
1.32E+01
const6 2.72E+00
1.65E-01
const7 6.15E+00
2.97E-01
const8 2.49E+03
1.18E+02
const9 7.98E+00
2.64E-01
const10 1.10E+02
3.04E+00
const11 2.09E+02
6.59E+00
const12 3.31E+00
5.85E-02
const13 4.39E+02
5.53E+00
const14 4.39E+02
2.21E+00
const15 6.60E+00
2.27E-02
const16 1.78E+04
4.57E+01
const17 4.24E+00
1.19E-02
const18 4.23E+03
1.96E+01
const19 6.60E+00
1.48E-02
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 | 5.76E+00 | 3.25E+00 |
| const2 | 4.41E+03 | 2.55E+02 |
| const3 | 3.58E+00 | 2.13E-01 |
| const4 | 4.82E+03 | 4.31E+02 |
| const5 | 2.09E+02 | 1.32E+01 |
| const6 | 2.72E+00 | 1.65E-01 |
| const7 | 6.15E+00 | 2.97E-01 |
| const8 | 2.49E+03 | 1.18E+02 |
| const9 | 7.98E+00 | 2.64E-01 |
| const10 | 1.10E+02 | 3.04E+00 |
| const11 | 2.09E+02 | 6.59E+00 |
| const12 | 3.31E+00 | 5.85E-02 |
| const13 | 4.39E+02 | 5.53E+00 |
| const14 | 4.39E+02 | 2.21E+00 |
| const15 | 6.60E+00 | 2.27E-02 |
| const16 | 1.78E+04 | 4.57E+01 |
| const17 | 4.24E+00 | 1.19E-02 |
| const18 | 4.23E+03 | 1.96E+01 |
| const19 | 6.60E+00 | 1.48E-02 |
Description of key information
The water solubility of test item is estimated to be in the range between 0.0119 to 431 mg/L at 25°C.
Key value for chemical safety assessment
Additional information
No study was conducted on the test chemical iself, as not relevant for an UVCB.
The water solubility, WS, of the test item was reliably estimated from data on its known constituents (covering almost the 96% of the composition). Data on the known constituents were reliably calculated using a validated QSAR model. Interaction between the constituent in the test items were considered. All the constituents fall inside the applicability domain of the model.
The results are listed below:
| 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) |
| Limonene L | 5.76E+00 | 3.25E+00 |
| Cineol 1,8 | 4.41E+03 | 2.55E+02 |
| myrcene beta | 3.58E+00 | 2.13E-01 |
| 6-methyl-5-hepten-2-one | 4.82E+03 | 4.31E+02 |
| citral cis (neral) | 2.09E+02 | 1.32E+01 |
| pinene alpha (-) | 2.72E+00 | 1.65E-01 |
| pinene beta | 6.15E+00 | 2.97E-01 |
| linalool (-) | 2.49E+03 | 1.18E+02 |
| sabinene | 7.98E+00 | 2.64E-01 |
| citronellal (R) | 1.10E+02 | 3.04E+00 |
| citral trans (geranial) | 2.09E+02 | 6.59E+00 |
| camphene | 3.31E+00 | 5.85E-02 |
| isocitral trans (isogeranial) | 4.39E+02 | 5.53E+00 |
| isocitral cis (isoneral) | 4.39E+02 | 2.21E+00 |
| terpinolene | 6.60E+00 | 2.27E-02 |
| dehydrocineole | 1.78E+04 | 4.57E+01 |
| phellandrene alpha | 4.24E+00 | 1.19E-02 |
| sulcatol | 4.23E+03 | 1.96E+01 |
| terpinene gamma | 6.60E+00 | 1.48E-02 |
As the substance is an UVCB, the water solubility of the test item is estimated by the lowest and the highest values of water solubility of constituents.
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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