Reaction Mass of 4-tert-butyl-2-hydroxycyclohexyl methacrylate and 5-tert-butyl-2-hydroxycyclohexyl methacrylate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

Guideline:

other: ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.6: QSARs and Grouping of Chemicals. May 2008.

Specific details on test material used for the study:

Constituent 1 SMILES: O=C(O[C@@H]1CC[C@H](C[C@H]1O)C(C)(C)C)C(=C)CConstituent 2 SMILES: O=C(O[C@@H]1C[C@@H](CC[C@H]1O)C(C)(C)C)C(=C)C

Water solubility:

333.47 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value

Table 2.0: Structural formula and inputs (SMILES) and Log Kow (if appropriate) with Water Solubility output of the substance

Note:All predictions are at 25 °C

Number	CAS RN	Constituent Name (IUPAC)	SMILES Notation	Molecular Weight	Typical Concentration (% w/w)	Water Solubility: WATERNT (mg/L)
Constituent 1^	Not assigned	(1R,2R,4R)-4-tert-butyl-2-hydroxycyclohexyl 2-methylprop-2-enoate	O=C(O[C@@H]1CC[C@H](C[C@H]1O)C(C)(C)C)C(=C)C	240.34	52	333.47
Constituent 2^	Not assigned	(1R,2R,5R)-5-tert-butyl-2-hydroxycyclohexyl 2-methylprop-2-enoate	O=C(O[C@@H]1C[C@@H](CC[C@H]1O)C(C)(C)C)C(=C)C	240.34	44	333.47

^ As discussed in Section 1.5(d) of the QPRF, WATERNT does not encode for stereospecific SMILEs or other inputs with stereo descriptors. Consequentially, water solubility has been calculated for the non-stereospecific form of each constituent. The calculated water solubility values are expected to be representative of both stereospecific forms of each constituent. Both constituent molecules are of low molecular weight, with the larger functional groups (methacrylate and tert-butyl) separated by at least one carbon of the cyclohexane moiety. As a consequence, steric interactions, and by extension the relative orientation, of the larger functional groups is not expected to significantly affect the water solubility of the constituents when compared to the result calculated by the model. 

Conclusions:

The water soliubility of the substance was determined using the (Q)SAR WATERNT to be 333.47 mg/L (25 °C).

Description of key information

Water Solubility = 333.47 mg/L; WATERNT v1.01 (QSAR); Byrne & Carson (2016).

Key value for chemical safety assessment

Water solubility:

333.47 mg/L

at the temperature of:

25 °C

Additional information

The water solubility was estimated as 333.47 mg/L using the (Q)SAR WATERNT v1.01. The (Q)SAR prediction was validated against the relevant OECD criteria and the prediction is deemed to be reliable for use in the endpoint (Byrne & Carson, 2016).