Benzoyl chloride, 3-methoxy-2-methyl-

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

6 July 1998 - 11 July 1998

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study conducted to GLP in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

1998

Report date:

1998

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

427-440-1

EC Name:

-

Cas Number:

24487-91-0

Molecular formula:

C9H9ClO2

IUPAC Name:

2-Methyl-3-methoxy benzoyl chloride

Test material form:

solid: particulate/powder

Remarks:

migrated information: powder

Details on test material:

MMBC
Appearance: light brown powder
Storage conditions: ambient

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

Pow

Partition coefficient:

4 470

Remarks on result:

other: At ambient temperature. No information provided on pH.

Partition coefficient 2

Type:

log Pow

Partition coefficient:

3.65

Remarks on result:

other: At ambient temperature. No information provided on pH.

Details on results:

From the chromatograms that were generated during the test it was evident that the test substance reacted with water in the mobile phase during analysis. This resulted in the gradual formation of the corresponding acid, MMBA. The identity of the component was confirmed by the analysis of the reference sample of MMBA. Unreacted test substance was considered to occur at a retention time of 5.7 minutes.

The mean calibration curve was used to interpolate the results. The mean calibration curve produced was:
Log10 Pow = 6.39 log10k + 1.08

Where k = capacity factor = t’r / t0 = (tr - t0) / t0

t'r = true retention time obtained by subtracting deadtime, or t0, of I.D.S. from measured retention time of sample or reference.

A value for log10 Pow of the test substance of 3.65 was obtained (equivalent Pow = 4470).

Any other information on results incl. tables

Table 1 HPLC Determination of Pow

Sample	Component	tr (minutes)	k	log10k	log10Pow
Standard Run A (t0 = 1.632 minutes)	Nitrobenzene Bromobenzene Naphthalene Phenanthrene Triphenylamine DDT	3.815 5.109 5367 7.315 10.315 11.804	1.338 2.131 2.289 3.482 5.320 6. 233	0.126 0.328 0.360 0.542 0.726 0.795	1.9 3.0 3.6 4.5 5.7 6.2
Sample A (t0 = 1.619 minutes)	MMBC	5.698	2.519	0.401	3.64
Sample B (t0 = 1.615 minutes)	MMBC	5.697	2.528	0.403	3.65
Standard Run B (t0 = 1.626 minutes)	Nitrobenzene Bromobenzenc Naphthalene Phenanthrene Triphenylamine DDT	3.814 5.111 5.370 7.328 10.337 11.831	1.346 2.143 2.303 3.507 5.357 6.276	0.129 0.331 0.362 0.545 0.729 0.798	0.129 0.331 0.362 0.545 0.729 0.798

Linear regression (based on mean of standard runs A and B): log10Pow = 6.39 log10k + 1.08

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test substance was determined to be 4470 (log10 Pow = 3.65).

Executive summary:

The partition coefficient of the test substance was determined in accordance with standardised guidelines OECD 117 and EU Method A.8. Under the conditions of the test the partition coefficient of the test substance was determined to be 4470 (log10Pow = 3.65).