Registration Dossier
Registration Dossier
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EC number: 284-524-7 | CAS number: 84929-41-9 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Piper nigrum, Piperaceae.
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:
- From 30 to 31 January 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=CCCC(=C)C2CC(C2CC1)(C)C
Constituent 2 CC1=CCC(CC1)C(=C)C
Constituent 3 CC(C)C12CCC(=C)C1C2
Constituent 4 CC1(C2CCC(=C)C1C2)C
Constituent 5 CC1=CCC2CC1C2(C)C
Constituent 6 CC1=CCC2C(C1)C2(C)C
Constituent 7 CC1=CCC2C3C1C2(CCC3C(C)C)C
Constituent 8 CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
Constituent 9 C(CC(C1)C(=C)CCC=C(C)C)=C(C1)C
Constituent 10 CC(C)C1CCC(=C)C=C1
Constituent 11 CC1=CC2C(CCC(=C2CC1)C)C(C)C
Constituent 12 CC(=CCCC(=C)C=C)C
Constituent 13 CC1=CCC(C=CCC(=CCC1)C)(C)C
Constituent 14 CC1=CCC2(C1C2)C(C)C
Constituent 15 CC1=CCC(C=C1)C(C)C
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:
- 0.02 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Key result
- Water solubility:
- 0.957 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Key result
- Water solubility:
- 1.11 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Key result
- Water solubility:
- 0.772 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Key result
- Water solubility:
- 0.298 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 5
- Key result
- Water solubility:
- 0.198 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 6
- Key result
- Water solubility:
- 0.001 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 7
- Key result
- Water solubility:
- 0.001 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 8
- Key result
- Water solubility:
- 0.001 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 9
- Key result
- Water solubility:
- 0.318 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 10
- Key result
- Water solubility:
- 0.002 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 11
- Key result
- Water solubility:
- 0.083 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 12
- Key result
- Water solubility:
- 0.001 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 13
- Key result
- Water solubility:
- 0.118 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 14
- Key result
- Water solubility:
- 0.068 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 15
- Conclusions:
- Fifteen major components ranging between 0.000647 and 1.11 mg test item/L each at 25°C (QSAR).
- 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:
Constituents
water solubility
(mg test item.L-1) at 25°C
Constituent 1
0.0200
Constituent 2
0.957
Constituent 3
1.11
Constituent 4
0.772
Constituent 5
0.298
Constituent 6
0.198
Constituent 7
0.000992
Constituent 8
0.00121
Constituent 9
0.000808
Constituent 10
0.318
Constituent 11
0.00151
Constituent 12
0.0833
Constituent 13
0.000647
Constituent 14
0.118
Constituent 15
0.0677
Reference
Description of key information
Fifteen major components ranging between 0.000647 and 1.11 mg test item/L each at 25°C (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:
Constituents |
water solubility (mg test item.L-1) at 25°C |
Constituent 1 |
0.0200 |
Constituent 2 |
0.957 |
Constituent 3 |
1.11 |
Constituent 4 |
0.772 |
Constituent 5 |
0.298 |
Constituent 6 |
0.198 |
Constituent 7 |
0.000992 |
Constituent 8 |
0.00121 |
Constituent 9 |
0.000808 |
Constituent 10 |
0.318 |
Constituent 11 |
0.00151 |
Constituent 12 |
0.0833 |
Constituent 13 |
0.000647 |
Constituent 14 |
0.118 |
Constituent 15 |
0.0677 |
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