4-phenoxyphenol

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

07-02-2018

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:

QMRF and QPRF reports are provided as model output

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 105 (Water Solubility)

Deviations:

not applicable

Remarks:

QSAR model

Principles of method if other than guideline:

The purpose of the in silico study was to determine the water solubility of test item in pure water at 25°C. The determination was performed using a regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility from studies of high quality. These have been carried out using one of the methods recommended in the OECD guideline 105 or an adaptation of these.

GLP compliance:

no

Remarks:

QSAR result

Type of method:

other: QSAR model

Key result

Water solubility:

235 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

ca. 7

Remarks on result:

other: 95% confidence interval (α = 0.05): 163 – 339 mg/L

Applicability domains of the model have been verified.

Descriptor domain

The log KOW used as descriptor for this prediction falls just outside the descriptor domain of the model between log

KOW of 1.46 to 3.31. However, it falls within the applicability domain based on k-Nearest Neighbours approach taking

into account 5 closest training neighbours (k=5). Therefore, this extrapolation is considered as reliable.

Moreover, 4-phenoxyphenol falls within the response domain of the training set between log water solubility (in log

(mol/l)) of 0.07 to -7.36.

Structural fragment domain

Currently, the water solubility module of the iSafeRat® Holistic HA-QSAR can reliably predict the water solubility for

chemicals generally classified as MOA 1 substances (non-polar narcotics) and ethers, esters, ketones, aldehydes,

alcohols, acids and phenols. 4-phenoxyphenol as an alkoxyphenol can be taken into account for water solubility

prediction. All chemical groups within the molecular structure are taken into account by the model.

Conclusions:

Using the predicted log Kow value of 3.4, the water solubility was predicted as 235 mg/L at 25°C.

Executive summary:

A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the water solubility of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and 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. 105, "Water Solubility". The criterion predicted was the solubility in water in mol.L^-1, converted to mg.L^-1.

The determination was performed using a regression method in which validated log Kow values are plotted against the log of sub-cooled liquid water solubility.

The substance falls within the applicability domain of the model and was therefore reliably predicted for its water solubility.

Therefore, this endpoint value can be considered valid and fit for purpose.

Using the predicted log Kow value of 3.4, the water solubility was predicted as 235 mg/L at 25°C.

Description of key information

Using the predicted log Kow value of 3.4, the water solubility was predicted as 235 mg/L at 25°C.

Key value for chemical safety assessment

Water solubility:

235 mg/L

at the temperature of:

25 °C

Additional information

The water solubility of the substance was predicted using the iSafeRat® model.