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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
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: REACH Guidance on QSAR's, OECD Guideline 105 Water Solubility (1995)
Principles of method if other than guideline:
This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 105, "Water Solubility" (1). This approach uses water solubility values of the mixture constituents as pure compound. Each of these values are derived from a QSPR model validated as a QSAR model to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004).
Specific details on test material used for the study:
The substance is a mixture, the solubility therefore is based on seperately determined QSAR endpoints for each constiuent. Please refer to the study reports;

QSAR PREDICTION REPORTING FORMAT (QPRF) FOR THE WATER SOLUBILITY PREDICTION OF 1-METHOXY-1-METHYL-4-(2-PROPANYLIDENE)CYCLOHEXANE

QSAR PREDICTION REPORTING FORMAT (QPRF) FOR THE WATER SOLUBILITY PREDICTION OF 1-METHOXY-1-METHYL-4-(1-PROPEN-2-YL)CYCLOHEXANE

QSAR PREDICTION REPORTING FORMAT (QPRF) FOR THE WATER SOLUBILITY PREDICTION OF 1-METHOXY-4-(2-METHOXY-2-PROPANYL)-1- METHYLCYCLOHEXANE

QSAR PREDICTION REPORTING FORMAT (QPRF) FOR THE WATER SOLUBILITY PREDICTION OF (4R)-4-(2-METHOXYPROPAN-2-YL)-1-METHYLCYCLOHEXENE
Key result
Water solubility:
>= 10.2 - <= 850 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicition
Details on results:
The results in Table 2 are the water solubility values for the constituent considered (>1% w/w) of the Reaction mass of (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene and cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane, anticipated further to a OECD 105 water solubility study.

Table 2: Water solubility values

Constituents Water solubility
(mg test item.L-1) at 25 ∘C

(4R)-4-(2-methoxy-2-propanyl)-1-methylcyclohexene

172

cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane

850

cis-1-methoxy-1-methyl-4-(2-propanylidene)cyclohexane

10.2
2-[(1S)-4-methyl-3-cyclohexen-1-yl]-2-propanol 132
trans-1-methoxy-1-methyl-4-(1-propen-2-yl)cyclohexane 4.01
1-methoxy-1-methyl-4-(2-propanylidene)cyclohexane 10.7
trans-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane 120
Conclusions:
The water solubility of the constituents of the reaction mass (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene and cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane were estimated using a thermodynamically based calculation and individual constituent QSAR inputs from iSafeRat v.2.2.

The constituents of the reaction mass (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene and cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane had an estimated solubility range of 10.2 - 850 mg/L at 25 C.

The water solubility was determined using a calculation method based on Quantitative Structure-Property Relationship (QSPR) models which have been validated as Quantitative Structure-Activity Relationship (QSAR) models to be compliant with the OECD recommandations for QSAR modeling (OECD, 2004).
Executive summary:

The water solubility of the constituents of the reaction mass (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene and cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane were estimated using a thermodynamically based calculation and individual constituent QSAR inputs from iSafeRat v.2.2.

The constituents of the reaction mass (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene and cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane had an estimated solubility range of 10.2 - 850 mg/L at 25 C.

Description of key information

The water solubility of the constituents of the reaction mass (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene and cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane had an estimated solubility range of 10.2 - 850 mg/L at 25 °C. REACH guidance on QSAR's R.6, OECD 105 "Water Solubility" (1995), Thomas, P. (2017).

Key value for chemical safety assessment

at the temperature of:
25 °C

Additional information

No single value for water solubility is applicable for this substance as it is a multi-constituent. Individual values derived for the relevant composition of this substance are presented in the following table.

Water solubility values

Constituents Water solubility
(mg test item.L-1) at 25 ∘C

(4R)-4-(2-methoxy-2-propanyl)-1-methylcyclohexene

172

cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane

850

cis-1-methoxy-1-methyl-4-(2-propanylidene)cyclohexane

10.2

2-[(1S)-4-methyl-3-cyclohexen-1-yl]-2-propanol

132

trans-1-methoxy-1-methyl-4-(1-propen-2-yl)cyclohexane

4.01

1-methoxy-1-methyl-4-(2-propanylidene)cyclohexane

10.7
trans-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane 120