reaction mass of 5-chloro-2-methyl-4-isothiazolin-3-one and 2-methyl-2H -isothiazol-3-one

Solubility in organic solvents / fat solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

other: expert statement

Adequacy of study:

key study

Study period:

2007-07-06

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically verfied data

Qualifier:

no guideline followed

GLP compliance:

no

Key result

Remarks on result:

not measured/tested

Remarks:

When dissolved as CIT/MIT mixture in a organic solvents, the solubility of the compounds MIT and CIT will not change compared to the values for the seperate compounuds.

Conclusions:

When dissolved as CIT/MIT mixture in a organic solvents, the solubility of the compounds MIT and CIT will not change compared to the values for the seperate compounuds.

Executive summary:

The solubility of the single compounds CIT and MIT are given in the studies performed by Wherle and Wielpütz for several organic solvents. As well as for the solubility in water it is assumed that the mixture of the two substances is not interacting in such way that will lower the solubility in organic solvents.

The solubility of the mixture of the two compounds is similar to that of the seperate substances.

Reference 2

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Qualifier:

equivalent or similar to guideline

Guideline:

other: EU method A.6 (analogous)

Deviations:

yes

Remarks:

other solvent, 21°C instead of 20°C

Qualifier:

equivalent or similar to guideline

Guideline:

other: OECD 105 (analogous)

Deviations:

yes

Remarks:

other solvent, 21°C instead of 20°C

Principles of method if other than guideline:

Method: analogous OECD Guide-line 105 (flask-method)

GLP compliance:

yes (incl. QA statement)

Medium:

other: n-heptane

Solubility:

14.5 g/L

Temp.:

21 °C

Medium:

other: xylene

Solubility:

393 g/L

Temp.:

21 °C

Test substance stable:

yes

Details on results:

Degradation products: yes

Conclusions:

The solubility of 5-chloro-2-methyl-2H-isothiazol-3-one in n-heptane and xylene is high (14.5 and 393 g/L, respectively).

Executive summary:

The solubility of 5 -Chloro-2-methyl-2H-isothiazol-3 -one (cited as CIT in the study report) was investigated in a study analogous to OECD guideline 105 (which is the guideline for water solubility). A saturated solution of the test substance in n-heptane and xylene at 21°C was prepared, and the concentration of the test article in the supernatant determined by headspace-gas chromatography with flame ionisation detection.

Reference 3

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

1996-11-21 untill 1996-12-09

Reliability:

1 (reliable without restriction)

Qualifier:

equivalent or similar to guideline

Guideline:

other: EU method A.6 (analogous)

Deviations:

yes

Remarks:

other solvent, 21°C instead of 20°C

Qualifier:

equivalent or similar to guideline

Guideline:

other: OECD 105 (analogous)

Deviations:

yes

Remarks:

other solvent, 21°C instead of 20°C

Principles of method if other than guideline:

Method: analogous OECD Guide-line 105 (flask-method)

GLP compliance:

yes (incl. QA statement)

Medium:

other: n-heptane

Solubility:

1.46 g/L

Temp.:

21 °C

Medium:

other: xylene

Solubility:

143.6 g/L

Temp.:

21 °C

Test substance stable:

yes

Details on results:

Degradation products: yes

Conclusions:

The solubility of 2-methyl-2H-isothiazol-3-one in n-heptane and xylene is high (1.46 and 144 g/L, respectively).

Executive summary:

The solubility of 2-methyl-2H-isothiazol-3 -one (cited as MIT in the study report) was investigated in a study analogous to OECD guideline 105 (which is the guideline for water solubility). A saturated solution of the test substance in n-heptan and xylene at 21°C was prepared, and the concentration of the test article in the supernatant determined by headspace-gas chromatography with flame ionisation detection.

Reference 4

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline-conform study under GLP without deviations.

Qualifier:

equivalent or similar to guideline

Guideline:

other: EU method A.6 (analogous)

Qualifier:

equivalent or similar to guideline

Guideline:

other: OECD 105 (analogous)

Principles of method if other than guideline:

water was exchanged to solvent

GLP compliance:

yes (incl. QA statement)

Remarks:

(statement not signed in draft report, no QA statement)

Medium:

acetonitrile

Remarks:

(no correction for purity)

Solubility:

> 974 - < 1 049 g/L

Temp.:

10 °C

Medium:

acetonitrile

Remarks:

(no correction for purity)

Solubility:

> 3 696 - < 3 927 g/L

Temp.:

30 °C

Test substance stable:

not determined

Details on results:

Initially dissolved CIT precipitated at 10°C.

at 10°C: 1.36 g CIT not soluble upon addition of 1.3 ml acetonitrole; dissolved at 1.4 ml.

at 30°C: 3.14 g CIT not soluble upon addition of 0.8 ml acetonitrole; dissolved at 0.85 ml.

Conclusions:

CIT is highly soluble in acetonitril.

Executive summary:

The solubility of 5 -chloro-2 -methyl-2H-isothiazol-3 -one in acetonitril was determined in a study protocol analogous to the pre-test in OECD guideline 105. At 2 different temperatures, increasing amounts of solvent were added to to an exactly weighed amount of substance. The substance was stirred at the desired temperature and visually inspected for precipitates.

The solubility of CIT in acetonitrile was between 974 and 1049 g/L at 10°C, and between 3696 and 3927 g/l at 30°C.

Reference 5

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline-conform study under GLP without deviations.

Qualifier:

equivalent or similar to guideline

Guideline:

other: EU method A.6 (analogous)

Qualifier:

equivalent or similar to guideline

Guideline:

other: OECD 105 (analogous)

Principles of method if other than guideline:

water was exchanged to solvent

GLP compliance:

yes (incl. QA statement)

Remarks:

(statement not signed in draft report, no QA statement)

Medium:

acetonitrile

Remarks:

(no correction for purity)

Solubility:

> 1 359 - < 1 510 g/L

Temp.:

10 °C

Medium:

acetonitrile

Remarks:

(no correction for purity)

Solubility:

> 6 712 - < 7 672 g/L

Temp.:

30 °C

Test substance stable:

not determined

Details on results:

Initially dissolved MIT precipitated at 10°C.

at 10°C: 1.36 g MIT not soluble upon addition of 0.9 ml acetonitrole; dissolved at 1.0 ml.

at 30°C: 5.37 g MIT not soluble upon addition of 0.7 ml acetonitrole; dissolved at 0.8 ml.

Conclusions:

MIT is highly soluble in acetonitril.

Executive summary:

The solubility of 2 -methyl-2H-isothiazol-3 -one in acetonitril was determined in a study protocol analogous to the pre-test in OECD guideline 105. At 2 different temperatures, increasing amounts of solvent were added to to an exactly weighed amount of substance. The substance was stirred at the desired temperature and visually inspected for precipitates.

The solubility of MIT in acetonitrile was between 1359 and 1510 g/L at 10°C, and between 3696 and 6712 g/l at 30°C.

Key value for chemical safety assessment

Solubility in organic solvents at 20°C:

22.5 g/L

Additional information

C(M)IT/MIT (3:1): (purity = 95.78-95.51%) (DOW)

At 25°C: n-Hexane: 22.5 g/L

Ethyl acetate: >763 g/L (not saturated)