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EC number: 945-878-4 | CAS number: 93165-40-3
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- Date of QPRF 30/01/2017-31/01/2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.2
2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1 CC1(C2CCC(=C)C1C2)C
Constituent 2 CC1=CCC2C(C1)C2(C)C
Constituent 3 CC1=CCC2CC1C2(C)C
Constituent 4 CC1=CCC(CC1)C(=C)C
Constituent 5 CC(=CCCC(=C)C=C)C
Constituent 6 CC1=CC2C(CCC(=C2CC1)C)C(C)C
Constituent 7 CC1=CCC(C=C1)C(C)C
Constituent 8 CC1=CCC2(C1C2)C(C)C
Constituent 9 CC(C)C12CCC(=C)C1C2
Constituent 10 CC1=CCC(=CC1)C(C)C
Constituent 11 CC1=CCC(CC1)(C(C)C)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The water solubility was determined using a calculation method for the substances generally classified as MOA 1 substances (non-polar narcotics) and ethers, esters, ketones, aldehydes, alcohols, acids and phenols. This algorithm is 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 sub-cooled 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 series of calculation steps using phase equilibrium thermodynamics.
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- 5.34 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Key result
- Water solubility:
- 0.283 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Key result
- Water solubility:
- 0.261 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Key result
- Water solubility:
- 0.358 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Key result
- Water solubility:
- 0.125 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 5
- Key result
- Water solubility:
- 0.009 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 6
- Key result
- Water solubility:
- 0.032 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 7
- Key result
- Water solubility:
- 0.046 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 8
- Key result
- Water solubility:
- 0.038 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 9
- Key result
- Water solubility:
- 0.019 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 10
- Key result
- Water solubility:
- 1.81 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 11
- Conclusions:
- Eleven components ranging between 0.0095 and 5.34 mg test item/L each at 25°C.
- Executive summary:
A calculation method prediction was performed to assess the water solubility 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 Guideline for Testing of Chemicals No. 105, "Water Solubility" adapted for testing as a mixture using the WAF method. The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The water solubility determination of the individual constituents of the mixture was performed using regression method in which validated log Kow values are plotted against the log of sub-cooled 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 series of calculation steps using phase equilibrium thermodynamics.
The water solubility is predicted as follows:
Constituent 1 5.34
Constituent 2 0.283
Constituent 3 0.261
Constituent 4 0.358
Constituent 5 0.125
Constituent 6 0.00950
Constituent 7 0.0316
Constituent 8 0.0461
Constituent 9 0.0382
Constituent 10 0.0189
Constituent 11 1.81
Reference
Description of key information
Eleven components ranging between 0.00950 and 534 mg test item/L each at ambient temperature (QSAR).
Key value for chemical safety assessment
Additional information
Valid QSAR estimations providing values for the major constituents of the test substance is available.
A calculation method prediction was performed to assess the water solubility 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 Guideline for Testing of Chemicals No. 105, "Water Solubility" adapted for testing as a mixture using the WAF method. The criterion predicted was the solubility in pure water in mg.L-1 at 25°C.
The water solubility determination of the individual constituents of the mixture was performed using regression method in which validated log Kow values are plotted against the log of sub-cooled 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 series of calculation steps using phase equilibrium thermodynamics.
The water solubility is predicted as follows:
Constituent 1 5.34
Constituent 2 0.283
Constituent 3 0.261
Constituent 4 0.358
Constituent 5 0.125
Constituent 6 0.00950
Constituent 7 0.0316
Constituent 8 0.0461
Constituent 9 0.0382
Constituent 10 0.0189
Constituent 11 1.81
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