Schinus terebinthifolius, ext.

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

other: QSAR and experimental data

Adequacy of study:

key study

Study period:

2017-06-25 to 2017-06-26

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: results from QSAR model and litterature data

Justification for type of information:

1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.3

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.7

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
α-pinene CC1=CCC2CC1C2(C)C
α-phellandrene CC1=CCC(C=C1)C(C)C
limonene CC1=CCC(CC1)C(=C)C
p-cymene CC1=CC=C(C=C1)C(C)C
β-phellandrene CC(C)C1CCC(=C)C=C1
carene (Δ3) CC1=CCC2C(C1)C2(C)C
germacrene D CC1=CCCC(=C)C=CC(CC1)C(C)C
germacrene D 1,10-epoxide C=C1C=CC(C(C)C)CCC2(C)OC2CC1
sabinene CC(C)C12CCC(=C)C1C2
β-pinene CC1(C2CCC(=C)C1C2)C
spathulenol CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C
elemol CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
myrcene CC(=CCCC(=C)C=C)C
β-caryophyllene CC1=CCCC(=C)C2CC(C2CC1)(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 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 consituents of the test item Essential oil of Schinus Terebinthifolius (Anacardiaceae) obtained from red berries by steam distillation. 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. Some log KOW values are coming from literature.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: confidential data
- Expiration date of the lot/batch: confidential data
- Purity test date: confidential data

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: confidential data
- Stability under test conditions: confidential data
- Solubility and stability of the test substance in the solvent/vehicle: confidential data
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: confidential data

Type:

log Pow

Partition coefficient:

4.46

Temp.:

20 °C

Remarks on result:

other: alpha-pinene

Type:

log Pow

Partition coefficient:

4.6

Temp.:

25 °C

Remarks on result:

other: alpha-phellandrene

Type:

log Pow

Partition coefficient:

4.57

Temp.:

25 °C

Remarks on result:

other: limonene

Type:

log Pow

Partition coefficient:

4.1

Temp.:

25 °C

Remarks on result:

other: p-cymene

Type:

log Pow

Partition coefficient:

4.3

Temp.:

25 °C

Remarks on result:

other: b-phellandrene

Type:

log Pow

Partition coefficient:

4.38

Temp.:

37 °C

Remarks on result:

other: carene (Δ3)

Type:

log Pow

Partition coefficient:

6.4

Temp.:

25 °C

Remarks on result:

other: germacrene D

Type:

log Pow

Partition coefficient:

5

Temp.:

25 °C

Remarks on result:

other: germacrene D 1,10-epoxide

Type:

log Pow

Partition coefficient:

4.4

Temp.:

25 °C

Remarks on result:

other: sabinene

Type:

log Pow

Partition coefficient:

4.425

Temp.:

25 °C

Remarks on result:

other: b-pinene

Type:

log Pow

Partition coefficient:

4.9

Temp.:

25 °C

Remarks on result:

other: spathulenol

Type:

log Pow

Partition coefficient:

3.68

Temp.:

22.5 °C

Remarks on result:

other: elemol

Type:

log Pow

Partition coefficient:

4.82

Temp.:

30

pH:

6.5

Remarks on result:

other: myrcene

Type:

log Pow

Partition coefficient:

6.4

Temp.:

25 °C

Remarks on result:

other: β-caryophyllene

Details on results:

These values have been obtained using QSAR model and litterature data. For the calculated values, in silico studies have been provided as supporting study in this dossier.

Data source Constituents log KOWat 25°C source α-pinene 4.46 https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.001.175, brief profile - Last updated: 11/07/2017 α-phellandrene 4.6 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model limonene 4.57 [Li J, Perdue EM; Physicochemical properties of selected monoterpenes. Preprints of papers presented at the 209th ACS National Meeting Anaheim, CA April 2-7, 35(1): 134-7 (1995)] (data consulted on HSDB) p-cymene 4.10 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model β-phellandrene 4.3 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model carene (Δ3) 4.38 https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.033.367, brief profile - Last updated: 06/07/2017 germacrene D 6.4 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model germacrene D 1,10-epoxide 5.0 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model sabinene 4.4 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model β-pinene 4.425 https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.038.222, brief profile - Last updated: 17/07/2017 spathulenol 4.9 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model elemol 3.68 https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.041.660, brief profile - Last updated: 06/07/2017 myrcene 4.82 https://echa.europa.eu/fr/brief-profile/-/briefprofile/100.004.203, brief profile - Last updated: 11/07/2017 β-caryophyllene 6.4 KREATiS (2017) Calculated value using iSafeRat® High-Accuracy QSAR model

Conclusions:

Individual log Kow of major constituents > 4 (at 25°C).
The substance has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity.

Executive summary:

The partition coefficient of the test item was derived from the range of the individual log Kow values of 14 constituents, representing 82% of a typical composition.

Some data was found in literature sources and considered as reliable.

When not available, a Quantitative Structure-Property Relationship (QSPR) model was used. The determination was performed using a fragment-based approach. All of the constituents fall within the applicability domain of the model and were therefore reliably predicted for their log Kow.

The partition coefficient of the constituents were found in the range 3.68 to 6.4, only one minor was <4.

Description of key information

Individual log Kow of major constituents > 4 (at 25°C).

The substance has potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity.

Additional information

No experimental study was conducted on the test substance.

Instead, the individual values of 14 major constituents, representing 82% of a typical composition, were gathered from reliable literature sources, or estimated by QSAR when not publicly available. The result is expressed as a range, no key value was determined.