4-tert-butylcyclohexyl acetate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From 21/01/2013 to 04/02/2013

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

The study was conducted according to an internationally recognised method, and under GLP. However, validation applies with restrictions due to analytical limitation.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

equilibration time and temperature

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Remarks:

signed on 12 March 2012

Type of method:

flask method

Specific details on test material used for the study:

- Storage condition of test material: Refrigerator (between 0 and 10°C under nitrogen).

Water solubility:

< 39.6 mg/L

Temp.:

20 °C

pH:

4.9

Remarks on result:

not determinable because of methodological limitations

Remarks:

< LOQ

Water solubility:

3.55 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR estimated value

Preliminary test

The preliminary test estimate of water solubility was <1 g/L.

QSAR estimated water solubility: 3.55 mg/L at 25°C.

Definitive test

No peak was detected for the test material in all samples (A, B, C).

The limit of quantification by this method is too high in this case to allow detection of the test material. In the calibration curve, the peak for standard 2 (39.6 mg/l) is near the detection limit; hence to ensure a reliable quantification, the concentration can’t be lowered.

Typical chromatograms for standards and sample are available in the study report.

Executive summary:

The water solubility of the test substance was determined according to the OECD 105/EU A6 guideline, flask method, with HPLC analysis.

Samples were found to be below the limit of detection, the result was therefore expressed as a limit value compared to the lowest quantifiable standard.

The estimated value calculated from WSKow model is retained as additional information.

Water solubility: < 39.6 mg/L (LOQ) (experimental); 3.55 mg/L (QSAR estimation)

Reference 2

Endpoint:

water solubility

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Justification for type of information:

Based on structural similarity (same isomers in a different ratio) and same partition coefficient for both isomers (see IU section 4.7), both substances are not expected to have significantly different water solubility. Therefore, the result of the study will
be considered for the target substance.

Further information is included in IUCLID Section 13.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across: supporting information

Key result

Water solubility:

< 39.6 mg/L

Temp.:

20 °C

pH:

4.9

Remarks on result:

not determinable because of methodological limitations

Remarks:

< LOQ

Water solubility:

3.55 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR estimated value

Executive summary:

The water solubility of the analogue test substance was determined according to the OECD 105/EU A6 guideline, flask method, with HPLC analysis.

Samples were found to be below the limit of detection, the result was therefore expressed as a limit value compared to the lowest quantifiable standard.

The estimated value calculated from WSKow model is retained as additional information (not dependent on isomery).

Water solubility: < 39.6 mg/L (LOQ) (experimental); 3.55 mg/L (QSAR estimation)

A similar WS is anticipated for the target substance.

Description of key information

Water solubility: < 39.6 mg/L (LOQ) (experimental on analogue); 3.55 mg/L (QSAR estimation)

Key value for chemical safety assessment

Water solubility:

39.6 mg/L

at the temperature of:

20 °C

Additional information

No data is available on the substance itself. However, a reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available on an analogue (single isomer). As no significant difference is anticipated with the present dossier multiconstituent substance, the read-across is considered justified for a key study, despite restrictions due to analytical limitations (no substance detected at the LOQ).

As risk assessment requires a figure in the above "key value" box (no < or > sign accepted), this limit value will be used as default data for CSA purpose.