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

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance decomposes

Reason / purpose for cross-reference:

reference to other study

Reason / purpose for cross-reference:

reference to other study

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key 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)
KOWWIN v 1.68

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.

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: KOWWIN v1.68
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

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

Type:

log Pow

Partition coefficient:

7.56

Remarks on result:

other: no temperature and pH are given

Conclusions:

A logKow of 7.56 was calculated using the QSAR model KOWWIN v 1.68 (EPISuite, US EPA 2012).

Executive summary:

The partition coefficient of the substance 2,4,6 -triisopropyl-m-phenylene diisocyanate was determined by the computer program KOWWIN v1.68 (EPIWIN software) by US-EPA (2012). The program uses the chemical structure of a compound to predict the logarithmic octanol water partition coefficient (logKow). The structure is denoted in its SMILES notation. As first step the software determines the logKow contributions from individual molecular fragments. Afterwards these fragments are summed up to gain the logKow for the whole molecule. In this case a logKow of 7.56 was determined as result.

Description of key information

QSAR, KOWWIN v1.68 (EPISuite v4.11, US EPA 2012), logKow = 7.56 

Key value for chemical safety assessment

Log Kow (Log Pow):

7.56

Additional information

According to REACH Annex VII column 2 the test has not to be performed as the substance is insoluble and instable in water [0.005 mg/L at 25°C, est. with WSKOW v1.41 (Epi Suite v4.1)]. Therefore, the partition coefficient of the substance was determined by the computer program KOWWIN v1.68 (EPIWIN software) by US-EPA (2012). The program uses the chemical structure of a compound to predict the logarithmic octanol water partition coefficient (logKow). The structure is denoted in its SMILES notation. As first step the software determines the logKow contributions from individual molecular fragments. Afterwards these fragments are summed up to gain the logKow for the whole molecule. In this case a logKow of 7.56 was determined as result.