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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018-04-13
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® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCC1CC=CC(=O)O1

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:
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 purpose of the in silico study was to determine the log Kow of the test item. The determination was performed using a core-centred substitution method (C2SM) in which the molecule is divided into 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 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:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
not applicable
Analytical method:
other: not applicable
Key result
Type:
log Pow
Partition coefficient:
2.5
Temp.:
25 °C
Remarks on result:
other: applicable for the non-ionised form
Details on results:
All the required fragment contribution values were available from the iSafeRat® log KOW module. Since no missing fragments were identified, test item is within the structural fragment domain of the model. The fragments (and number of occurrences) used for the calculation are as following:
• core: cyclohexane x1
• lactone (ester in cycle) x1
• pentyl x1
• CH=CH x1
• correction factor (ester alpha, beta unsaturated)

All the necessary fragment contribution values were available from the iSafeRat® log KOW module or derived from the data of the literature. As each contributionvalue was derived based on high quality data, the derived log KOW for test item was considered to be highly accurate.

no data

Conclusions:
The log Kow of test item was predicted as 2.5 at 25°C.
Test item falls within the applicability domain of the model and was therefore reliably predicted for its log Kow.
Executive summary:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the log KOW 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 the Guideline for Testing of Chemicals No. 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" (2) and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method” (3). The criterion predicted was the log KOW (also known as log POW).

The determination was performed using a core-centred substitution method (C2SM) in which the molecule is divided into 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 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.

Based on the structure, the calculated log Kow value is predicted as follows: 2.5 at 25°C.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
13-04-2018
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® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCC1CC=CC(=O)O1

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:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not applicable
Remarks:
QSAR
Principles of method if other than guideline:
The purpose of the in silico study was to determine the log KOW of the test item. The determination was performed using a core-centred substitution method (C2SM) in which the molecule is divided into 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 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:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Not applicable
Analytical method:
other: Not applicable
Key result
Type:
log Pow
Partition coefficient:
3.6
Temp.:
25 °C
Remarks on result:
other: applicable for the non-ionised form
Details on results:
All the required fragment contribution values were available from the iSafeRat® log KOW module. Since no missing fragments were identified,test item is within the structural fragment domain of the model. The fragments (and number of occurrences) used for the calculation are as following:
•core: cyclohexane x1
•lactone (ester in cycle) x1
•heptyl x1
•CH=CH x1
•correction factor (ester alpha, beta unsaturated)

All the necessary fragment contribution values were available from the iSafeRat® log KOW module or derived from the data of the literature. As each contributionvalue was derived based on high quality data, the derived log KOW for test item was considered to be highly accurate.

No data

Conclusions:
The log KOW of test item was predicted as 3.6 at 25°C.
Test item falls within the applicability domain of the model and was therefore reliably predicted for its log KOW.
Executive summary:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the log KOW 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 the Guideline for Testing of Chemicals No. 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" (2) and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method” (3). The criterion predicted was the log KOW (also known as log POW).

The determination was performed using a core-centred substitution method (C2SM) in which the molecule is divided into 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 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.

Based on the structure, the calculated log Kow value is predicted as follows: 3.6 at 25°C.

Description of key information

Individual Partition coefficient (logKow) of the two constituents ranging between 2.5 and 3.6 (calculated values) at 25°C.

The substance has low potential for bioaccumulation (log Kow<4).

Key value for chemical safety assessment

Additional information

No experimental study was available on the substance.

Calculated values from a validated QSAR are proposed for the two constituents. The result is expressed as a range, no key value was determined.