2,4,6-triisopropyl-m-phenylene diisocyanate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

12 June 2020

Reliability:

2 (reliable with restrictions)

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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)c1cc(C(C)C)c(N=C(=O))c(C(C)C)c1N=C=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.

Data source

Reference

Reference Type:

other: estimation software

Title:

EPI Suite (v4.1): WSKOW v1.42 Programm

Author:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA; November 2012

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EpiSuite v4.11
- Model(s) used: WSKOW v1.42
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Type of method:

other: QSAR estimation

Test material

Test material information

Constituent 1

Reference substance name:

2,4,6-triisopropyl-m-phenylene diisocyanate

EC Number:

218-485-4

EC Name:

2,4,6-triisopropyl-m-phenylene diisocyanate

Cas Number:

2162-73-4

Molecular formula:

C17H22N2O2

IUPAC Name:

2,4-diisocyanato-1,3,5-tris(propan-2-yl)benzene

Test material form:

liquid

Specific details on test material used for the study:

CC(C)c1cc(C(C)C)c(N=C(=O))c(C(C)C)c1N=C=O

Results and discussion

Water solubility

Water solubility:

0.005 mg/L

Temp.:

25 °C

Remarks on result:

other: based on an estimated logKow value of 7.56

Applicant's summary and conclusion

Conclusions:

A water solubility of 0.005141 mg/L was calculated based on an estimated logKow of 7.56 at a temperature of 25°C using the QSAR model WSKOW v 1.42 (EPISuite, US EPA 2012).

Executive summary:

The water solubility of the registered substance was determined by the computer program WSKOW v1.42 (EPIWIN software) by US-EPA (2012). As first step, the program calculates the octanol-water partition coefficient and predicts subsequently the water solubility of the chemical compound. If relevant, the software utilizes different correction factors in these predictions. For the registered substance a water solubility of 0.005141 mg/L was calculated based on a estimated logPow of 7.56 at a temperature of 25°C. No correction factors were presented. Due to this estimation the substance is regarded to be insoluble in water.