Phosphinylidynetrimethanol

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
EPIWIN v4.1

2. MODEL (incl. version number)
WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OCP(=O)(CO)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Guideline:

other: ECHA Guidance R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPIWIN v.41
- Model(s) used: WSKOWWIN v1.42
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Specific details on test material used for the study:

OCP(=O)(CO)CO

Water solubility:

1 000 000 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: pH not specified in QSAR model

Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the 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 correction factor was developed. These points should be taken into consideration when interpreting model results. The query substance lies within the molecular weight and water solubility range of the training set. The logKow, however is with -4.77 below the lowest logKow found in the training set of -3.89. Therefore, the substance does not fall completely in the applicability domain of this model.

Conclusions:

Water solubility was predicted to be 1000 g/L at 25°C.

Executive summary:

Water solubility was predicted by the QSAR model WSKOWWIN v1.42, implemented in EPIWIN v4.1. It was predicted to be 1000 g/L at 25°C. However, due to its low logKow the substance does not fall completely in the applicability domain of this model.

Description of key information

water solubility (predicted with WSKOWWIN 1.42, US EPA): 1000 g/L at 25°C

Key value for chemical safety assessment

Water solubility:

1 000 g/L

at the temperature of:

25 °C

Additional information

The partition coefficient was predicted with WSKOWWIN v1.42 (US EPA). A reliability score of 2 was assigned for the prediction, in accordance with the criteria for assigning data quality in line with the principles described by Klimisch (1997) and ECHA`s Practical guide [How to use and report (Q)SARs, Version 3.1, July 2016] that defines a maximum of 2.