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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
20-02-2018 – 26-02-2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Experimental test result performed using standard test guidelines
Qualifier:
according to guideline
Guideline:
other: spectrophotometric analytical method
Principles of method if other than guideline:
The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51-5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101.
GLP compliance:
no
Type of method:
other: spectrophotometric analytical method
Specific details on test material used for the study:
- Name of test material : 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
- Common name : alpha-isomethyl ionone
- Molecular formula : C14H22O
- Molecular weight : 206.327 g/mol
- Smiles notation : C1([C@@H](\C=C(\C(C)=O)C)C(=CCC1)C)(C)C
- InChl : 1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+
- Substance type : Organic
- Physical state : Liquid
Key result
Water solubility:
27.953 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: No other detail available

Obseravtionn Table:

Sample stirring

Concentration obtained on

Dilution factor

Solubility value obtained

 

the basis of standard curve

 

(mg/L)

24 hour

-

-

-

48 hour

4.5290

5

22.645

72 hour

6.6523

5

33.2615

Conclusions:
The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51 -5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one ( CAS No: 127 -51 -5 ) in water was found to be 27.9532 mg/L at 25°C.
Thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one is considered to be slightly soluble in water.
Executive summary:

The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51 -5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one ( CAS No: 127 -51 -5 ) in water was found to be 27.9532 mg/L at 25°C.

Thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one is considered to be slightly soluble in water.

Description of key information

The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51 -5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one ( CAS No: 127 -51 -5 ) in water was found to be 27.9532 mg/L at 25°C.

Thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one is considered to be slightly soluble in water.

Key value for chemical safety assessment

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

Additional information

The water solubility determination of test item 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS No. 127-51 -5) was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one ( CAS No: 127 -51 -5 ) in water was found to be 27.9532 mg/L at 25°C.

Thus 3 -methyl-4 -(2,6,6 -trimethyl-2 -cyclohexen-1 -yl)-3 -buten-2 -one is considered to be slightly soluble in water.

As per database, the water solubility of test chemical 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is deterimned to be in the range of  21-44 mg/L. Other supporting data from secondary source also indicates the solubility value as 16mg/L, which falls in the range of the selected key value.

This indicates that the substance is slightly soluble in water .

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