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

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

other: Expert Statement

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically verfied data

Qualifier:

no guideline followed

Principles of method if other than guideline:

expert statement

GLP compliance:

no

Type of method:

other: Expert statement

Key result

Water solubility:

> 10 000 mg/L

Remarks on result:

other: The solubility of one of the two ingredients (CIT and MIT) of the active substance Acticide 14 will not be affected by the presence of the other ingredient.

Conclusions:

very soluble (> 10000 mg/L)
The presence of the other ingredient (CIT or MIT) will not change the solubility of one of the isolated ingredients (MIT or CIT).

Executive summary:

The solubility of the individual compounds MIT and CIT in water are already determined for the BPR (active substance evaluation; MIT: 660 g/L at 30°C, pH=9; CIT: 569 g/L at 30°C, pH=9). The solubility in water is partly determined by the interactions of a substance with the water molecules. MIT and CUT both have an activated N-S bond, due to which they will act as electrophilic substances and primarily react with nucelophilic substances such as amide groups of proteins. When dissolved in water, the two electrophilic compoundes will therefore not react with each other, but more likely the opposite, rejection, will occur. It can be assumed that the solubility of the compounds as mixture will note be diffrent from the single compounds.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2001

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Principles of method if other than guideline:

NA

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Specific details on test material used for the study:

NA

Key result

Water solubility:

> 1 000 g/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

5

Key result

Water solubility:

> 1 000 g/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

9

Details on results:

The water solubility of KathonB 8861: biocide is greater than 1000 gIlitre solvent in pH5 and pH9 buffer.
The water solubility of the active ingredients in KathonO 8861: Biocide (under the conditions of this test) have been determined as:-
> 1.63 g/100g RH-573 in pH 5 buffer at 20°C.
>1.68 g/100g RH-573 in pH 9 buffer at 20°C.
>5.33g/100g RH-65 1 in pH 5 buffer at 20°C.
>5.50gI100g RH-651 in pH 9 buffer at 20°C.

Conclusions:

The water solubility of KathonB 8861: biocide is greater than 1000 gIlitre solvent in pH5 and pH9 buffer.
The water solubility of the active ingredients in KathonO 8861: Biocide (under the conditions of this test) have been determined as:-
> 1.63 g/100g RH-573 in pH 5 buffer at 20°C.
>1.68 g/100g RH-573 in pH 9 buffer at 20°C.
>5.33g/100g RH-65 1 in pH 5 buffer at 20°C.
>5.50gI100g RH-651 in pH 9 buffer at 20°C.

Executive summary:

A preliminary test was conducted by shaking lg of Kathonm 886F Biocide with lml of each buffer solution in a glass tube. The tubes were placed in a water bath at 20°C. After 2 hours the contents of the tubes were a clear almost colourless homogenous phase. Each solution was analysed by HPLC to determine the amount of dissolved material.

The pH of each aqueous solution was measured

The peak response of the active ingredient and the internal standard in each analytical standard solution hromatogram was measured and a response factor was calculated from the ratio of the peak areas and the weights used. The peak response at the characteristic retention times for the active ingredients and internal standard in the sample chromatograms was measured and the active ingredient contents calculated.

The water solubility of KathonB 8861: biocide is greater than 1000 gIlitre solvent in pH5 and pH9 buffer.

The water solubility of the active ingredients in KathonO 8861: Biocide (under the conditions of this test) have been determined as:-

> 1.63 g/100g RH-573 in pH 5 buffer at 20°C.

>1.68 g/100g RH-573 in pH 9 buffer at 20°C.

>5.33g/100g RH-65 1 in pH 5 buffer at 20°C.

>5.50gI100g RH-651 in pH 9 buffer at 20°C.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline-confrom study under GLP without deviations. .

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Type of method:

column elution method

Remarks:

HPLC

Water solubility:

>= 569 - <= 726 g/L

Temp.:

20 °C

pH:

>= 5 - <= 9

Details on results:

no effect of pH
Temperature effects: Very slight effect of temperature: slightly decreasing solubility with increasing temperature
Degradation products: not measured

Solubility at 10 °C:
pH 5.0: 614 g/l
pH 7.0: 655 g/l
pH 9.0: 602 g/l

Solubility at 20 °C:
pH 5.0: 605 g/l
pH 7.0: 586 g/l
pH 9.0: 726 g/l

Solubility at 30 °C:
pH 5.0: 584 g/l
pH 7.0: 571 g/l
pH 9.0: 569 g/l

Conclusions:

Interpretation of results (migrated information): very soluble (> 10000 mg/L)
The solubility of 5-chloro-2-methyl-3(2H)-isothiazolone in aqueous solutions (pH 5.0, pH 7.0 and pH 9.0) and at
different temperatures (10 °C, 20 °C and 30 °C) is at least 569 g/l (30 °C, pH 9).
There is no significant effect of pH or temperature on the water solubility.

Executive summary:

The water solubility of 5 -chloro-2 -methyl-2H-isothiazol-3 -one was determined in a study according to OECD guideline 105. Excess of the test substance was brought in contact with buffer solutions at different pH-values, and was stirred at 3 different temperatures over a period of 3 hours. Afterwards, the solution was diluted and the amount of diluted test substance determined by UV-spectrometry after high-pressure liquid chromatoraphical separation.

The solubility was at least 569 mg/L, and no clear effects of pH and temperature was observed.

Reference 4

Endpoint:

water 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:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Water solubility:

>= 4 288 g/L

Temp.:

22 °C

Remarks on result:

other: pH not measured

Details on results:

at least 4288 g/l at 22 °C (visual test)
Temperature effects: not measured
Degradation products: not measured

Conclusions:

Interpretation of results (migrated information): very soluble (> 10000 mg/L)
The test substance 2-methyl-2H-isothiazol-3-one was dissolvable at room temperature in water at any tested rate (up to 4288 g/L).

Executive summary:

The water solubility of 2 -methyl-2H-isothiazol-3 -one was evaluated according to OECD guideline 105. Weighed substance samples were brought in contact with low amounts of water at room temperature, and if the substance was completely dissolved, the amount of water was reduced in the next experiment.

2 -methyl-2H-isothiazol was dissolvable at 857.5 mg / 0.2 ml water.

Key value for chemical safety assessment

Water solubility:

3 000 g/L

at the temperature of:

20 °C

Additional information

C(M)IT and MIT (separately tested): extremely soluble in water: 1g of C(M)IT and 4g of MIT are completely dissolved in 1mL of water (respectively 100% and 400% w/v solutions). Solubility not depending on temperature and pH. (Thor)

C(M)IT/MIT (3:1): It was not possible to achieve full saturation at nominally 3g/mL.

The test sample is therefore of very high solubility (>3000g/l). There is not a significant effect on solubility on increasing

the pH from 5 to 9 or increasing the temperature from 9.3 to 20.4ºC. The pH of the solution was below 3, even if buffered

solutions were used. (purity = 98.7%) (DOW)