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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
Study Initiation Date: 11 May 2020; Study Completion Date: 14 May 2020
Reliability:
1 (reliable without restriction)
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® – in Silico Algorithms For Environmental Risk And Toxicity

2. MODEL (incl. version number)
iSafeRat® KOW v1.9

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
linalool OC(C=C)(CCC=C(C)C)C
decanal O=CCCCCCCCCC
geranial O=CC=C(CCC=C(C)C)C
α-copaene C(CC(C1C(C2)C(C)C)C3(C2)C)=C(C)C31
α-terpineol OC(C(CCC(=C1)C)C1)(C)C
neral O=CC=C(CCC=C(C)C)C
valencene C(C(C(CC1)C)(CC(C(=C)C)C2)C)(=C1)C2
β-copaene C=C1C2C3(C(C2C(CC3)C(C)C)CC1)C
lauric aldehyde O=CCCCCCCCCCCC
citronellal O=CCC(CCC=C(C)C)C
δ-cadinene C(=C(CC1)C)C(C1=C(C2)C)C(C2)C(C)C
perillic aldehyde O=CC(=CCC1C(=C)C)CC1
caryophyllene C(=CCCC(C(C(C1(C)C)C2)C1)=C)(C2)C
β-cubebene C=C1C2C3(C2C(C(C)C)CCC3C)CC1
germacrene D CC1=CCCC(=C)C=CC(CC1)C(C)C
β-elemene C(C(C(C=C)(CCC1C(=C)C)C)C1)(=C)C
β-sinensal O=CC(=CCCC(=CCCC(C=C)=C)C)C
carvone O=C(C(=CCC1C(=C)C)C)C1
citronellol OCCC(CCC=C(C)C)C
decanol OCCCCCCCCCC

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:
not applicable
Remarks:
QSAR model applied per constituent
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
not applicable
Remarks:
QSAR model applied per constituent
Principles of method if other than guideline:
The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) of each test item constituent was determined using the iSafeRat® KOW, a validated QSAR model. The model uses a core-centred substitution method (C2SM) in which the molecule is divided a core and substituents and each fragment is related to a specific contribution of log KOW which may be positive or negative. The final log KOW is determined by simple addition of the fragments. The QSAR is based on validated data log KOW values from 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 model
Remarks:
In the majority of cases data were obtained from shake flask experiments although when available, for higher log KOW values, the slow-stir method was preferred.
Partition coefficient type:
octanol-water
Analytical method:
other: QSAR model
Key result
Type:
log Pow
Partition coefficient:
2.5
Temp.:
25 °C
Remarks on result:
other: linalool
Key result
Type:
log Pow
Partition coefficient:
4.1
Temp.:
25 °C
Remarks on result:
other: decanal
Key result
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
Remarks on result:
other: geranial
Key result
Type:
log Pow
Partition coefficient:
6.9
Temp.:
25 °C
Remarks on result:
other: α-copaene
Key result
Type:
log Pow
Partition coefficient:
2.6
Temp.:
25 °C
Remarks on result:
other: α-terpineol
Key result
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
Remarks on result:
other: neral
Key result
Type:
log Pow
Partition coefficient:
6.4
Temp.:
25 °C
Remarks on result:
other: valencene
Key result
Type:
log Pow
Partition coefficient:
6.6
Temp.:
25 °C
Remarks on result:
other: β-copaene
Key result
Type:
log Pow
Partition coefficient:
5.2
Temp.:
25 °C
Remarks on result:
other: lauric aldehyde
Key result
Type:
log Pow
Partition coefficient:
3.4
Temp.:
25 °C
Remarks on result:
other: citronellal
Key result
Type:
log Pow
Partition coefficient:
6.4
Temp.:
25 °C
Remarks on result:
other: δ-cadinene
Key result
Type:
log Pow
Partition coefficient:
2.8
Temp.:
25 °C
Remarks on result:
other: perillic aldehyde
Key result
Type:
log Pow
Partition coefficient:
6.4
Temp.:
25 °C
Remarks on result:
other: caryophyllene
Key result
Type:
log Pow
Partition coefficient:
6.6
Temp.:
25 °C
Remarks on result:
other: β-cubebene
Key result
Type:
log Pow
Partition coefficient:
6.5
Temp.:
25 °C
Remarks on result:
other: germacrene D
Key result
Type:
log Pow
Partition coefficient:
6.6
Temp.:
25 °C
Remarks on result:
other: β-elemene
Key result
Type:
log Pow
Partition coefficient:
5
Temp.:
25 °C
Remarks on result:
other: β-sinensal
Key result
Type:
log Pow
Partition coefficient:
2.6
Temp.:
25 °C
Remarks on result:
other: carvone
Key result
Type:
log Pow
Partition coefficient:
3.5
Temp.:
25 °C
Remarks on result:
other: citronellol
Key result
Type:
log Pow
Partition coefficient:
4.2
Temp.:
25 °C
Remarks on result:
other: decanol

The iSafeRat® HA-QSAR predicts log KOW using the chemical structure (SMILES) as an input.


























































































Constituents



SMILES



linalool



OC(C=C)(CCC=C(C)C)C



decanal



O=CCCCCCCCCC



geranial



O=CC=C(CCC=C(C)C)C



α-copaene



C(CC(C1C(C2)C(C)C)C3(C2)C)=C(C)C31



α-terpineol



OC(C(CCC(=C1)C)C1)(C)C



neral



O=CC=C(CCC=C(C)C)C



valencene



C(C(C(CC1)C)(CC(C(=C)C)C2)C)(=C1)C2



β-copaene



C=C1C2C3(C(C2C(CC3)C(C)C)CC1)C



lauric aldehyde



O=CCCCCCCCCCCC



citronellal



O=CCC(CCC=C(C)C)C



δ-cadinene



C(=C(CC1)C)C(C1=C(C2)C)C(C2)C(C)C



perillic aldehyde



O=CC(=CCC1C(=C)C)CC1



caryophyllene



C(=CCCC(C(C(C1(C)C)C2)C1)=C)(C2)C



β-cubebene



C=C1C2C3(C2C(C(C)C)CCC3C)CC1



germacrene D



CC1=CCCC(=C)C=CC(CC1)C(C)C



β-elemene



C(C(C(C=C)(CCC1C(=C)C)C)C1)(=C)C



β-sinensal



O=CC(=CCCC(=CCCC(C=C)=C)C)C



carvone



O=C(C(=CCC1C(=C)C)C)C1



citronellol



OCCC(CCC=C(C)C)C



decanol



OCCCCCCCCCC



All the required fragment contribution values were available from the iSafeRat® log KOW  module. Since no missing fragments were identified, the constituents of the test item are within the structural fragment domain of the model. Further details are provided within the QPRF documents joined to the dossier.

Conclusions:
This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). All the constituents of the test item fall within the applicability domain of the model and were therefore reliably predicted for the log KOW. Therefore, this endpoint values can be considered valid and fit for purpose.
Executive summary:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the OCTANOL/WATER PARTITION COEFFICIENTS (LOG KOW) of the consituents of the test item. This QSPR model has been validated as a Quantitative Structure-Analysis Relationship (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 Organisation for Economic Cooperation and Development (OECD) Guideline for Testing of Chemicals No. 107, "Partition Coeficient (noctanol/water): Shake Flask Method" (OECD, 1995) and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method” (OECD, 2006). The criterion predicted was the log KOW (also known as log POW).


 


The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) of each test item constituent was determined using the iSafeRat® KOW, a validated QSAR model. The model uses a core-centred substitution method (C2SM) in which the molecule is divided a core and substituents and each fragment is related to a specific contribution of log KOW which may be positive or negative. The final log KOW is determined by simple addition of the fragments. The QSAR is based on validated data log KOW values from 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.


 


All the required fragment contribution values were available from the iSafeRat® log KOW module. Since no missing fragments were identified, the constituents of the test item are within the structural fragment domain of the model.


 


The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) value of the constituents of the test item was determined as follow:


























































































Constituents



log KOW at 25°C



linalool



2.5



decanal



4.1



geranial



3.2



α-copaene



6.9



α-terpineol



2.6



neral



3.2



valencene



6.4



β-copaene



6.6



lauric aldehyde



5.2



citronellal



3.4



δ-cadinene



6.4



perillic aldehyde



2.8



caryophyllene



6.4



β-cubebene



6.6



germacrene D



6.5



β-elemene



6.6



β-sinensal



5.0



carvone



2.6



citronellol



3.5



decanol



4.2



No uncertainty estimation is provided.

Description of key information

The partition coefficient of the major constituents of the substance at 25°C (20 constituents corresponding to more than 82% of the composition) are ranging between 2.5 and 6.9 (estimated by QSAR).

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 20 of them represent more than 82% of mixture.


Partition coefficient of these constituents were estimated using a valid QSAR model, compliant with the OECD recommendations for QSAR modeling (OECD, 2004). All the constituents of the test item fall within the applicability domain of the model and were reliably predicted for the log KOW. Therefore, these endpoint values can be considered valid and fit for purpose.


The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) value of the constituents of the test item was determined as follow:


























































































Constituents



log KOW at 25°C



linalool



2.5



decanal



4.1



geranial



3.2



α-copaene



6.9



α-terpineol



2.6



neral



3.2



valencene



6.4



β-copaene



6.6



lauric aldehyde



5.2



citronellal



3.4



δ-cadinene



6.4



perillic aldehyde



2.8



caryophyllene



6.4



β-cubebene



6.6



germacrene D



6.5



β-elemene



6.6



β-sinensal



5.0



carvone



2.6



citronellol



3.5



decanol



4.2



No uncertainty estimation is provided.


 Considering that as a UVCB with constituents of different log KOW, the global logKOW of the test item will depend on the composition and the loading rate (with varying ratio of constituents in the dissolved phase), we considered the logKOW of the major constituents and no single key value was retained (nor calculated weighted logKOW nor worst-case)