OO-tert-butyl monoperoxymaleate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-04-11

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction is used on a weight of evidence basis to support the results from an experimental study.

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Principles of method if other than guideline:

QSAR prediction using VEGA LogP model (MLogP) 1.0.0 and LogP model (ALogP) 1.0.0.

GLP compliance:

no

Type of method:

other: QSAR calculation

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CC(C)(C)OOC(=O)C=CC(O)=O

Type:

log Pow

Partition coefficient:

1.05

Temp.:

20 °C

Remarks on result:

other: LogP model (MLogP) 1.0.0

Type:

log Pow

Partition coefficient:

1.59

Temp.:

20 °C

Remarks on result:

other: LogP model (ALogP) 1.0.0

Details on results:

LogP model (MLogP) 1.0.0: Reliability 2/3
Result is considered to be in the applicability domain of the model. One compound (SMILES: O=C(OC)C=CC(=O)OC) with a similarity value of 0.806 is included in the training set. For this substance the experimental log P value (0.48) is in good accordance with the predicted log P value (0.338).

LogP model (ALogP) 1.0.0: Reliability 1/3
Result is outside the applicability domain of the model. However, the model result (1.59) is considered to support the prediction from LogP model (MLogP) 1.0.0, because for the compound (SMILES: O=C(OC)C=CC(=O)OC) with similarity value 0.806, the experimental log P value (0.48) is in very good accordance with the predicted log P value (0.49).

Conclusions:

The estimated log Pow for OO-tert-butyl monoperoxymaleate is 1.05 using MLogP (1.0.0) model and 1.59 using ALogP (1.0.0) model.

Executive summary:

The estimated log Pow for OO-tert-butyl monoperoxymaleate is 1.05 using MLogP (1.0.0) model and 1.59 using ALogP (1.0.0) model.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

2014-01-10

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study without detailed documentation

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

2004

Deviations:

yes

Remarks:

Test and reference substances were dissolved in methanol.

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

0.9

Temp.:

30 °C

Remarks on result:

other: pH not reported in study.

Type:

log Pow

Partition coefficient:

4.1

Temp.:

30 °C

Remarks on result:

other: pH not reported in study.

The average measured log Pow value for the test item was calculated with the retention time from two injections using the calibration plot log k versus log Pow of the selected reference substances.Two peaks were assigned to the test item and the remaining peaks to solvents. The measured log Pow values (average) of the two peak responses for the test item are summarized in Table 1.

Table 1: Measured log Pow values and retention times of the two peaks for the test item

	Retention time	log Pow	Pow
Peak 1	2.1 min	0.9	8.4E+00
Peak 2	9.8 min	4.1	1.2E+04

Conclusions:

The log Pow of the test item was determined according to OECD guideline 117 (HPLC method). Two peaks could be assigned to the test item with corresponding log Pow values of 0.9 and 4.1, respectively.

Executive summary:

The log Pow of the test item was determined according to OECD guideline 117 using a modified HPLC method, at which test and reference substances were dissolved in methanol. Two peaks could be assigned to the test item and remaining peaks to solvents. The average measured log Pow value of the test item for Peak 1 was 0.9 and the one for Peak 2 was 4.1.

Description of key information

The log Kow of the test item OO-tert-butyl monoperoxymaleate (in phlegmatizer dibutyl maleate) was investigated in an experimental study according to OECD test guideline 117 using the HPLC method (Vos, 2014). Two log Kow values of 0.9 and 4.1 were assigned to the test item.

In order to decide which of the two log Kow values should be assigned to the peroxide itself, QSAR calculations for OO-tert-butyl monoperoxymaleate were conducted with two different models. The resulting log Kow values of 1.05 and 1.59, respectively, clearly indicate that the peak in the experimental study with a retention time of 2.1 min. (log Kow = 0.9) can be assigned to the peroxide itself. Therefore, the log Kow of 0.9 is carried forward as key value for the chemical safety assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.9

at the temperature of:

30 °C

Additional information

The QSAR estimated log Kow values for OO-tert-butyl monoperoxymaleate are 1.05 and 1.59 using the MLogP (1.0.0) model and the ALogP (1.0.0) model, respectively.