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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:
07 - 10 November 2016
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". 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 in Section 4.8 of this dossier.
Key result
Water solubility:
>= 3.58 - <= 8 532 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value
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-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene, anticipated further to a OECD 105 water solubility study.

Table 2       Water solubility values at 25 ºC

Constituent Name

Water Solubility

(mg/L)

(4R)-4-isopropenyl-1-methylcyclohexene (limonene)

1.71

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

101

1-methyl-4-(2-propanylidene)cyclohexene (terpinolene)

0.723

cis-1-methoxy-1-methyl-4-(1-propen-2-yl)cyclohexane (cis-1-methoxy-8-pmenthene)

8.23

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

166

trans-1-methoxy-1-methyl-4-(1-propen-2yl)cyclohexane (trans-1-methoxy-8-p-menthene)

2.68

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

6.24

cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (cis-1,8-dimethoxy-p-menthane)

608

trans-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (trans-1,8-dimethoxyp-menthane)

90.3

7-methyl-3-methylene-1,6-octadiene (myrcene)

0.242

1-methyl-4-(2-propanyl)-1,3-cyclohexadiene (α-terpinene)

0.311

1-methyl-4-(2-propanyl)-1,4-cyclohexadiene (γ-terpinene)

0.463

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 table above.

Conclusions:
The water solubility of the constituents of the Reaction Mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene were estimated using a thermodynamically based calculation and individual constituent QSAR inputs from iSafeRat v.2.2.

The constituents of the Reaction Mass of (4R)-4-isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene had an estimated solubility range of 0.242 - 608 mg/L at 25 ºC.

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 of (4R)-4 isopropenyl-1-methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene were estimated using a thermodynamically based calculation and individual constituent QSAR inputs from iSafeRat v.2.2.

The constituents of the Reaction Mass of (4R)-4 -isopropenyl-1 -methylcyclohexene and (4R)-4-(2-methoxypropan-2-yl)-1-methylcyclohexene had an estimated solubility range of 0.242 - 608 mg/L at 25 ºC.

Description of key information

Concstituent 1 ( (4R)-4-isopropenyl-1-methylcyclohexene) = 1.71 mg/L; REACH guidance on QSAR's R.6, OECD 105 "Water Solubility" (1995), Thomas, P. (2017).

Key value for chemical safety assessment

Water solubility:
1.71 mg/L
at the temperature of:
25 °C

Additional information

Water solubility values at 25 ºC

Constituent Name

Water Solubility

(mg/L)

(4R)-4-isopropenyl-1-methylcyclohexene (limonene)

1.71

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

101

1-methyl-4-(2-propanylidene)cyclohexene (terpinolene)

0.723

cis-1-methoxy-1-methyl-4-(1-propen-2-yl)cyclohexane (cis-1-methoxy-8-pmenthene)

8.23

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

166

trans-1-methoxy-1-methyl-4-(1-propen-2yl)cyclohexane (trans-1-methoxy-8-p-menthene)

2.68

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

6.24

cis-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (cis-1,8-dimethoxy-p-menthane)

608

trans-1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane (trans-1,8-dimethoxyp-menthane)

90.3

7-methyl-3-methylene-1,6-octadiene (myrcene)

0.242

1-methyl-4-(2-propanyl)-1,3-cyclohexadiene (α-terpinene)

0.311

1-methyl-4-(2-propanyl)-1,4-cyclohexadiene (γ-terpinene)

0.463

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 table above.

The water solubility for constituent 1 ( (4R)-4-isopropenyl-1-methylcyclohexene) = 1.71 mg/L is used for chemical safety assessment.