Reaction mass of dodecyl methacrylate and tridecyl methacrylate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

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 limited documentation / justification

Justification for type of information:

1. SOFTWARE
EpiSuite V4.11

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Example structures
C12 : CCCCCCCCCCCCOC(=O)C(=C)C
C13 : CCCCCCCCCCCCCOC(=O)C(=C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached justification

5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that log P estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.

6. ADEQUACY OF THE RESULT
Since the substance falls within the molecular weight range predictivity of the model used and there are no functional groups in the molecule that are not represented in the training set, the prediction is sufficient to provide reliable results for classification and labelling and risk assessment.

Principles of method if other than guideline:

QSAR estimation using EPISUITE v4.11 software and the KOWWIN v1.68 model. Identifier used for input for the estimation are SMILES.

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

7.17

Temp.:

25 °C

Remarks on result:

other: C13 derivative

Type:

log Pow

Partition coefficient:

6.68

Temp.:

25 °C

Remarks on result:

other: C12 derivative

Conclusions:

The log Kow of Reaction mass of dodecyl methacrylate and tridecyl methacrylate was estimated using EPISUITE v4.11, KOWWIN v1.68; the log Kow of the C12 derivative was 6.68, the log Kow of the C13 derivative 7.17. The weighted mean log Kow is approx. 7.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

11th September 2017 to 24th November 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Specific details on test material used for the study:

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

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

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing:
- Preliminary purification step (if any):
- Final dilution of a dissolved solid, stock liquid or gel:
- Final preparation of a solid:

FORM AS APPLIED IN THE TEST (if different from that of starting material)

TYPE OF BIOCIDE/PESTICIDE FORMULATION (if applicable)

OTHER SPECIFICS:

Key result

Type:

log Pow

Partition coefficient:

> 6

Remarks on result:

other: not all data available.

Conclusions:

The study found that the estimated partition coefficient was more than log Pow 6.

Description of key information

log Pow = 7 (weighted mean; QSAR)

The partition coefficient (log Pow) was measured to be > 6.

Key value for chemical safety assessment

Log Kow (Log Pow):

7

at the temperature of:

25 °C

Additional information

The log Kow of Reaction mass of dodecyl methacrylate and tridecyl methacrylate was estimated using EPISUITE v4.11, KOWWIN v1.68; the log Kow of the C12 derivative was 6.68, the log Kow of the C13 derivative 7.17. The weighted mean log Kow is approx. 7.