2H-Pyran, tetrahydro-3-(phenylmethyl)-

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

February 2019

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

Justification for type of information:

1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.4

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1ccccc1CC2COCCC2

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

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

not applicable

Remarks:

QSAR models

Principles of method if other than guideline:

The purpose of the holistic study was to determine the water solubility of test item in pure water at 25°C. The holistic approach consisted in using simultaneously the iSafeRat® QSAR models which are interconnected by the water solubility as the common descriptor. The objective is to predict a parameter, i.e. water solubility by using different QSAR models and then, to compare the output values to ensure the input values are consistent between each other. Provided the input values are considered to be reliable, the holistic approach can provide a set of values for the parameter to be predicted. Therefore, the determination of the water solubility was performed by combining the different QSAR models available with iSafeRat® for which the input values are already known and considered to be reliable.

GLP compliance:

no

Type of method:

other: QSAR models

Remarks:

holistic approach

Specific details on test material used for the study:

not applicable

Water solubility:

442 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: input log KOW

Water solubility:

537 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: input fish toxicity

Key result

Water solubility:

490 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: mean

method	water solubility (mg test item.L^-1) at 25°C	95% confidence limits (mg test item.L^-1)
from experimental log KOW(2.97)	442	375 - 522
from experimental short-term fish toxicity (20.1 mg/L)	537	478 - 603
mean	490	n/a

n/a: not applicable

Executive summary:

The water solubility of the test item was determined by a holistic approach, which used two different QSARs to independently calculate it.

Two experimental studies: short-term fish toxicity and log K_ow were considered to be reliable and were therefore used as input.

As a result, two values of water solubility were obtained: 442 mg/L and 537 mg/L.

The result of the holistic approach is given as the mean of the different values obtained from different methods: 490 mg/L.

Description of key information

Considered as moderately soluble in water.

Key value for chemical safety assessment

Water solubility:

490 mg/L

at the temperature of:

25 °C

Additional information

No reliable experimental study on the water solubility of the substance was available.

Therefore it was determined using a QSAR holistic approach. This method used two different QSARs to independently back calculate the water solubility, from reliable short-term fish toxicity and log K_ow experimental data as input. The average was retained as the key value.