Reaction mass of 1,5-naphthylene diisocyanate and Amines, hydrogenated tallow alkyl

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

Justification for type of information:

Dissolution of PU substances from grease into water is very unlikely as the thickeners are poorly water soluble and are embedded in the hydrophobic grease matrix. Additionally, extensive method development on PU grease thickeners have shown that the measurable concentrations of PU grease thickeners in water are at, or below, the limit of quantification. Therefore, (Q)SAR modelling has been used to fulfil this endpoint. Further details on the (Q)SAR modelling is available in the attached QPRF and 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: WSKOWWIN v1.42, WATERNT v1.01, 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

Key result

Water solubility:

0 mg/L

Conc. based on:

test mat.

Remarks:

Mean geometric for two structures

Remarks on result:

not measured/tested

Remarks:

Determined by QSARs

Details on results:

The water solubility of the substance has been predicted using EPISuite (WSKOWWIN and WATERNT), SPARC and ALOGPS, well established and validated model programmes. 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. Predicted average geomean water solubility for the structures present in the test item is 2.43e-10 mg/L.

Table 1: Water solubility (mg/L)

SMILES	Model	Sub-Model	Water Solubility (mg/L)	Geomean (mg/L)
C(C)CCCCCCCCCCCCCCNC (=O)Nc1c2cccc(NC(=O) (NCCCCCCCCCCCCCCCC))c2ccc1	EPISuite v4.11	WSKOWWIN v1.42	5.06E-13	4.56E-10
	EPISuite v4.11	WATERNT v1.01	6.93E-07
	SPARC v6.0	-	5.32E-18
	ALOGPS 2.1	ALOGPS	2.31E-02
C(CCC)CCCCCCCCCCCCCCNC (=O)Nc1c2cccc(NC(=O)(NC CCCCCCCCCCCCCCCCC))c2ccc1	EPISuite v4.11	WSKOWWIN v1.42	4.49E-15	3.03E-11
	EPISuite v4.11	WATERNT v1.01	7.49E-07
	SPARC v6.0	-	1.26E-20
	ALOGPS 2.1	ALOGPS	1.99E-02

Mean average water solubility = 2.43E-10 mg/L

Conclusions:

The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, WSKOWWIN (v1.42) and WATERNT (v1.01) QSAR models and the average of the geometric mean water solubilites of the constituents was 2.43E-10 mg/L.

Executive summary:

The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, WSKOWWIN (v1.42) and WATERNT (v1.01) 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 average of the geometric mean water solubilities of the constituents was 2.43 x10 ^-10 mg/L.

Description of key information

The water solubility of the test item was determined using the SPARC (v6.0), ALOGPS, KOWWIN (v1.68) and WATERNT (v1.01) QSAR models and the average of the geometric mean water solubilites of the constituents was 2.43E-10 mg/L.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C

Additional information

Polyurea greases thickeners are not synthesized as “pure” compounds and do not exist except in the presence of base oil grease matrix. High temperature stability indicates that the structures of PU substances are robust and resistant to diffusion out of the grease matrix. Therefore, dissolution of PU substances from grease into water is very unlikely as the thickeners are poorly water soluble and are embedded in the hydrophobic grease matrix. PU substances are expected to reside within the grease base oil matrix and is not expected to favourably partition to water. Additionally, due to the low water solubilities of these substances, below the limit of detection (LoD) or Limit of Quantification (LoQ) for standard methods the water solubility was predicted by QSAR modelling.