4-phenoxyphenol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

06-02-2018

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

Remarks:

Both QMRF and QPRF reports are provided

Justification for type of information:

1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.2

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.6

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1ccc(Oc2ccccc2)cc1

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 4-phenoxy phenol. The determination was performed using a core-centred substitution method in which the molecule is divided into core and substituents, 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.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

3.4

Temp.:

25 °C

Remarks on result:

other: QSAR prediction

Details on results:

All the necessary fragment contribution values were available from the iSafeRat® log KOW module. As each contribution value was derived based on high quality data, the derived log KOW for 4-phenoxyphenol was considered to be highly accurate.

no data

Conclusions:

The calculated log Kow value is predicted as 3.4 at 25°C.

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" and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”. The criterion predicted was the log Kow (also known as log Pow).

The determination was performed using a core-centred substitution method, in which the molecule is divided into core and substituents, 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 chemical structure falls within the applicability domain of the model and was therefore reliably predicted for its log Kow.

The calculated log Kow value is predicted as 3.4 at 25°C.

Description of key information

The calculated log Kow value is predicted as 3.4 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.4

at the temperature of:

25 °C

Additional information

The partition coefficient of the substance was predicted using the iSafeRat® model.