2-methyl-2H-isothiazol-3-one hydrochloride

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

05 January 2018 to 08 February 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-Methyl-4-Isothiazolin-3-One Hydrochloride

Cas Number:

26172-54-3

Molecular formula:

C4H5NOS.HCl

IUPAC Name:

2-Methyl-4-Isothiazolin-3-One Hydrochloride

Test material form:

solid

Details on test material:

MIT.HCl as manufacured has a purity of >99.9% therefore the technical grade and analytical grade are identical

Specific details on test material used for the study:

Batch Number 10013913, Purity >99.9%, Expiry Date 30 November 2018
Analytical grade and technical grade material are identical

Study design

Analytical method:

liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

ca. -0.44

Temp.:

20 °C

pH:

ca. 2

Remarks on result:

other: The test item is acidic and has a pKa of 2.513. It is not technically feasible to investigate the effect of the pH as the buffering capacity is insufficient. Also the investigation of pH is not required as the pKa is outside the environmental range.

Details on results:

The test item is highly acidic and has a pKa of 2.513. Therefore it is not technically feasible to investigate the effect of the pH as the buffering capacity is insufficient. Additionally the investigation of pH is not required as the pKa is outside the environmental range.

Applicant's summary and conclusion

Conclusions:

The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by HPLC. The log Pow was calculated for each run.
The difference between the three different test variants was less than the given ± 0.3 log units. Therefore, the study can be considered to be valid.
According to this study the logarithmic partition coefficient (n-octanol/water) of the test item was determined to be -0.44 using the shake flask method at 20 °C.

Executive summary:

The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by HPLC. The log Pow was calculated for each run.

The difference between the three different test variants was less than the given ± 0.3 log units. Therefore, the study can be considered to be valid.

According to this study the logarithmic partition coefficient (n-octanol/water) of the test item was determined to be -0.44 using the shake flask method at 20 °C.