reaction product of toluenediisocyanate ( reaction mass of isomers: 65 % 2,4- and 35 % 2,6-diisocyanate) and aniline (molarratio 1:2)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

In accordance with of ECHA’s endpoint specific guidance (R 7a) (dated July 2017), it states 'When no experimental data of high quality are available, or if experimental methods are known to be unreliable, valid (Q)SARs for log Kow may be used e.g. in a weight-of-evidence approach'. Full details on the partition coefficient predictions are provided in the attached QPRF and associated QMRFs.

Principles of method if other than guideline:

- Software tool(s) used including version: EPISuite v.4.11, SPARC v6.0, ALOGPS
- Model(s) used: KOWWIN v1.68, SPARC v6.0 and ALOGPS 2.1
- Model description: see fields 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for non-standard information' and 'Attached justification'

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

>= 3.52 - <= 4.34

Temp.:

25 °C

Remarks on result:

not measured/tested

Remarks:

Determined by QSARs

Details on results:

The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil. Example structures for such constituents are illustrated below. The Log Kow for the test item was determined for each identifiable structure using 3 QSAR models and the range of Log Kows was 3.52 to 4.34.

Table 1: Log octanol-water partition coefficient (Log K_OW)

SMILES	Model	Sub-Model	Log Kow
Cc2ccc(NC(=O)Nc1ccccc1) cc2NC(=O)Nc3ccccc3	EPISuite v4.11	KOWWIN v.1.68	3.94
	SPARC v6.0	-	4.21
	ALOGPS 2.1	ALOGPS	3.54
Cc2c(NC(=O)Nc1ccccc1)cccc 2NC(=O)Nc3ccccc3	EPISuite v4.11	KOWWIN v.1.68	3.94
	SPARC v6.0	-	4.34
	ALOGPS 2.1	ALOGPS	3.52

Log Kow  = 3.52 – 4.34

Conclusions:

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 3.52 – 4.34 at 25 °C.

Executive summary:

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil and the Log Kow was determined to be in the range of 3.52 – 4.34 at 25 °C.

Description of key information

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models to be in the range of 3.52 – 4.34 at 25 °C.

Additional information

The partition coefficient, Log Kow, of the test item was determined using the SPARC (v6.0), ALOGPS and KOWWIN (v1.68) QSAR models. The substance is of uncertain and variable composition which cannot be measured directly due to dispersion in a base oil medium. The constituents present are assumed based on the reactants, and detected analytically only when isolated from the base oil and the Log Kow was determined to be in the range of 3.52 – 4.34 at 25 °C.