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EC number: 945-878-4 | CAS number: 93165-40-3
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- From 30th to 31th 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(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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- yes
- Remarks:
- QSAR model
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- yes
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the n-octanol/water partition coefficients of the consituents of the test item (a Natural Complex Substance). This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and 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. 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”. The criterion predicted was the log KOW (also known as log POW).
The determination was performed using a fragment based approach in which the molecule is divided into large and small fragments and each fragment is related to a specific log KOW contribution which may be positive or negative. The final log KOW is determined by simple addition of the fragments. The predicted log KOW values have been validated against high quality experimental studies generally using the shake-flask method but slow-stir values have been used when available. The results are considered to be as accurate as those from a good quality OECD 107 or 123 study. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 3
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.6
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.7
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.3
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 6
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.6
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 8
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 9
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 10
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 11
- Conclusions:
- Log Kow between 2.5-6.3 at 25°C.
- Executive summary:
The partition coefficient of the test item was estimated using the recommended QSAR modeliSafeRat®, based onRegression based-Fragment Approach’(RFA) method. The substance is within the applicability domain (MW, descriptors).
The calculated log Kow of constituents is between 2.5 and 6.5 at 25°C.
The log KOW was predicted as follows:
Constituents
log KOWat 25°C
Constituent 1
4.4
Constituent 2
4.8
Constituent 3
4.8
Constituent 4
4.6
Constituent 5
4.7
Constituent 6
6.3
Constituent 7
4.6
Constituent 8
4.4
Constituent 9
4.4
Constituent 10
4.5
Constituent 11
2.5
Reference
The partition coefficient of the test item was estimated using the recommended QSAR modeliSafeRat®, based on Regression based-Fragment Approach’(RFA) method. The substance is within the applicability domain (MW, descriptors).
Range of constituents 2.5 -6.3
The log KOW is predicted as follows:
Constituent 1 4.4
Constituent 2 4.8
Constituent 3 4.8
Constituent 4 4.6
Constituent 5 4.7
Constituent 6 6.3
Constituent 7 4.6
Constituent 8 4.4
Constituent 9 4.4
Constituent 10 4.5
Constituent 11 2.5
Description of key information
The range of constituents is from 2.5 to 6.3 at 25°C (estimated by QSAR).
Key value for chemical safety assessment
Additional information
The partition coefficient of the test item was estimated using the recommended QSAR modeliSafeRat®, based onRegression based-Fragment Approach’(RFA) method. The substance is within the applicability domain (MW, descriptors).
The log KOW is predicted as follows:
Constituents |
log KOWat 25°C |
Constituent 1 |
4.4 |
Constituent 2 |
4.8 |
Constituent 3 |
4.8 |
Constituent 4 |
4.6 |
Constituent 5 |
4.7 |
Constituent 6 |
6.3 |
Constituent 7 |
4.6 |
Constituent 8 |
4.4 |
Constituent 9 |
4.4 |
Constituent 10 |
4.5 |
Constituent 11 |
2.5 |
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