Methyl isonicotinate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Data is from experimental study performed using standard OECD Guideline.

Qualifier:

according to guideline

Guideline:

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

Principles of method if other than guideline:

The partition Coefficient n-octanol/water of chemical Methyl Isonicotinate (CAS No. 2459-09-8) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals.

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name of test material (IUPAC name): Methyl Isonicotinate
- Molecular formula: C7H7NO2
- Molecular weight: 137.1373 g/mol
- Smiles notation: c1(C(=O)OC)ccncc1
- InChl: 1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid
- Batch No./ Lot no.: 10200238
- Physical Appearance: CLEAR BROWN LIQUID
- Stability: Stable in recommended storage conditions
- Storage Conditions: In Refrigerator (4 °C)

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

0.464

Temp.:

25 °C

pH:

7.4

Remarks on result:

other: Log Pow value reported as 0.464±0.001

Details on results:

The Partition coefficient (Pow) of the Methyl isonicotinate (CAS No. 2459-09-8) was determined to be 0.464 ± 0.010 at 25°C.

Table 1: Results of test substance

Test substance		K	Log k	Log Pow by Generalized Calibration Graph	Mean of Log Pow± S.D.
tR1	1.147	0.220	-0.658	0.457	0.464 ± 0.010
tR2	1.149	0.222	-0.654	0.472

Conclusions:

The partition coefficient(n-octanol/water) of test substance Methyl isonicotinate (CAS No. 2459-09-8)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 0.464 ± 0.010 at 25°C.

Executive summary:

The partition Coefficient n-octanol/water of chemical Methyl Isonicotinate (CAS No. 2459 -09 -8) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 464.4 mg/l(calculated according to its density). The pH of test substance was 7.4. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were Biphenyl, Methyl benzoate, Benzyl Benzoate, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 2.1 to 4.6. The Log Pow value was determined to be 0.464±0.001 at 25°C.On the basis of this value, the test substance Methyl isonicotinate can be considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of chemical Methyl Isonicotinate (CAS No. 2459 -09 -8) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals (Sustainability Support Service (Europe) AB, Report no. UERL/PC/013-03, 2017). A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 464.4 mg/l(calculated according to its density). The pH of test substance was 7.4. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were Biphenyl, Methyl benzoate, Benzyl Benzoate, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 2.1 to 4.6. The Log Pow value was determined to be 0.464±0.001 at 25°C.On the basis of this value, the test substance Methyl isonicotinate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.464

at the temperature of:

25 °C

Additional information

Based on the available data in a key study from UERL study report,the partition Coefficient n-octanol/water of chemical Methyl Isonicotinate (CAS No. 2459 -09 -8) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 464.4 mg/l(calculated according to its density). The pH of test substance was 7.4. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were Biphenyl, Methyl benzoate, Benzyl Benzoate, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Allyl phenyl ether having Pow value ranging from 2.1 to 4.6. The Log Pow value was determined to be 0.464±0.001 at 25°C.On the basis of this value, the test substance Methyl isonicotinate can be considered to be hydrophilic in nature.

In a supportingstudy from authoritative and modelling databases,the partition coefficient (log Pow) value of the substance Methyl Isonicotinate was determined to be 0.87.

Thus, based on the available information, the logPow valueof the test substance Methyl Isonicotinate ranges from0.464 to 0.87, respectively. On the basis of this value, chemical Methyl Isonicotinate be considered to be hydrophilic in nature.

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