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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
08 December to 14 December 2021
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
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 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
not applicable
Remarks:
QSAR model
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not applicable
Remarks:
QSAR model
Principles of method if other than guideline:
The OCTANOL/WATER PARTITION COEFFICIENT (LOG KOW) 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
Remarks:
QSAR model
Type of method:
other: QSAR model
Partition coefficient type:
octanol-water
Analytical method:
other: QSAR model
Key result
Type:
log Pow
Partition coefficient:
4.6
Temp.:
25 °C
Remarks on result:
other: const1
Key result
Type:
log Pow
Partition coefficient:
2
Temp.:
25 °C
Remarks on result:
other: const2
Key result
Type:
log Pow
Partition coefficient:
4.7
Temp.:
25 °C
Remarks on result:
other: const3
Key result
Type:
log Pow
Partition coefficient:
1.9
Temp.:
25 °C
Remarks on result:
other: const4
Key result
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
Remarks on result:
other: const5
Key result
Type:
log Pow
Partition coefficient:
4.8
Temp.:
25 °C
Remarks on result:
other: const6
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
25 °C
Remarks on result:
other: const7
Key result
Type:
log Pow
Partition coefficient:
2.5
Temp.:
25 °C
Remarks on result:
other: const8
Key result
Type:
log Pow
Partition coefficient:
4.4
Temp.:
25 °C
Remarks on result:
other: const9
Key result
Type:
log Pow
Partition coefficient:
3.4
Temp.:
25 °C
Remarks on result:
other: const10
Key result
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
Remarks on result:
other: const11
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
25 °C
Remarks on result:
other: const12
Key result
Type:
log Pow
Partition coefficient:
2.9
Temp.:
25 °C
Remarks on result:
other: const13
Key result
Type:
log Pow
Partition coefficient:
2.9
Temp.:
25 °C
Remarks on result:
other: const14
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
25 °C
Remarks on result:
other: const15
Key result
Type:
log Pow
Partition coefficient:
1.5
Temp.:
25 °C
Remarks on result:
other: const16
Key result
Type:
log Pow
Partition coefficient:
4.7
Temp.:
25 °C
Remarks on result:
other: const17
Key result
Type:
log Pow
Partition coefficient:
2.2
Temp.:
25 °C
Remarks on result:
other: const18
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
25 °C
Remarks on result:
other: const19
Details on results:
No uncertainty estimation is provided.

Applicability Domain
The model methodology is based on structural analysis only.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.

Conclusions:
This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). All 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) 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.


 


 


QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). All 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.



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





















































































Constituentslog KOW at 25°C
const14.6
const22.0
const34.7
const41.9
const53.2
const64.8
const74.5
const82.5
const94.4
const103.4
const113.2
const124.5
const132.9
const142.9
const154.5
const161.5
const174.7
const182.2
const194.5

 

Description of key information

The partition coefficients (LogKow) of the test item is estimated to be in the range between 1.5 and 4.8. 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 partition coefficient, LogKow, of the test item was reliably estimated from data on its known constituents (covering the 96% of the composition). A fully reliable validate QSAR model was used to calculate the octanol-water partition coefficient of known constituents. All the constituents fall inside the applicability domain of the model. The LogKow values of constitents are presented below:





















































































Constituentslog KOW at 25°C
Limonene L4.6
Cineol 1,82.0
myrcene beta4.7
6-methyl-5-hepten-2-one1.9
citral cis (neral)3.2
pinene alpha (-)4.8
pinene beta4.5
linalool (-)2.5
sabinene4.4
citronellal (R)    3.4
citral trans (geranial)3.2
camphene4.5
isocitral trans (isogeranial)2.9
isocitral cis (isoneral)2.9
terpinolene4.5
dehydrocineole1.5
phellandrene alpha4.7
sulcatol2.2
terpinene gamma4.5

As the substance is an UVCB with constituents of different LogKow, the global LogKow of the test item will depend on the composition. Therefore we considered the logKow of the known constituents of the substance and the logKow of the test item is estimated by the lowest and the highest LogKow values of constituents