N-isopropylacrylamide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

16 November 2017 and 17 November 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Qualifier:

according to guideline

Guideline:

other: Method A.24. “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) method”, Official Journal of the European Union L 54 of 01 March 2016

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Batch/Lot number: 2161004
Appearance: White to light yellow flakes
Purity: 99.41%
Expiry date: 31 January 2018
Storage conditions: Controlled room temperature (15-25°C, below 70 RH%), protected from light
Safety precautions: Routine safety precautions (lab coat, gloves, safety glasses, face mask) for unknown materials were applied to assure personnel health and safety.

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 0 - <= 1

Temp.:

25 °C

Remarks on result:

other: pH not available

Details on results:

The three calibration series and three test item series were measured. The partition coefficient Pow was determined based on a calibration curve using 6 reference substances.
The capacity factors k were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows:

log Pow = 2.78 × log k + 1.76 (R2 = 0.952)

Measured and calculated data of thereference substances

Chemical name	log Pow	Retention time (min)	log k	Repeatability Δ log Pow log unit	Reproducibility log unit	log Pow
	OECD 117		Calculated			Calculated
Thiourea	-	2.10	for determination of dead time
		2.10
		2.10
		2.09
		2.10
		2.10
	Mean	2.10
	CV%	0.2
Acetanilide	1.0	3.01	-0.362	0.04	0.2	0.8
		3.01	-0.362			0.8
		3.02	-0.357			0.8
		3.02	-0.357			0.8
		3.03	-0.353			0.8
		3.04	-0.348			0.8
	Mean	3.02	-0.357			0.8
	CV%	0.4	-			-
Benzonitrile	1.6	4.23	0.007	0.04	0.2	1.8
		4.23	0.007			1.8
		4.30	0.021			1.8
		4.29	0.019			1.8
		4.31	0.023			1.8
		4.31	0.023			1.8
	Mean	4.28	0.017			1.8
	CV%	0.9	-			-
Methyl benzoate	2.1	5.32	0.186	0.02	0.2	2.3
		5.32	0.186			2.3
		5.35	0.190			2.3
		5.35	0.190			2.3
		5.38	0.194			2.3
		5.38	0.194			2.3
	Mean	5.35	0.190			2.3
	CV%	0.5	-			-
Ethyl benzoate	2.6	6.96	0.365	0.02	0.2	2.8
		6.96	0.365			2.8
		7.01	0.369			2.8
		7.01	0.369			2.8
		7.04	0.372			2.8
		7.04	0.372			2.8
	Mean	7.00	0.369			2.8
	CV%	0.5	-			-

 Measured and calculated data of the reference substances (continued)

Chemical name	log Pow	Retention time (min)	log k	Repeatability Δ log Pow log unit	Reproducibility log unit	log Pow
	OECD 117		Calculated			Calculated
Benzophenone	3.2	8.02	0.451	0.03	0.2	3.0
		8.02	0.451			3.0
		8.10	0.456			3.0
		8.11	0.457			3.0
		8.13	0.459			3.0
		8.15	0.460			3.0
	Mean	8.09	0.456			3.0
	CV%	0.7	-			-
Naphthalene	3.6	10.27	0.590	0.03	0.2	3.4
		10.27	0.590			3.4
		10.36	0.595			3.4
		10.38	0.596			3.4
		10.44	0.599			3.4
		10.46	0.600			3.4
	Mean	10.36	0.595			3.4
	CV%	0.8	-			-

 

Measured and calculated data of test item

	Retention time (min)	log k	log Pow	Pow
		Calculated data
NIPAM	2.74	-	-	-
	2.73	-	-	-
	2.75	-	-	-
	2.74	-	-	-
	2.74	-	-	-
	2.75	-	-	-
Mean	2.74	-	<1.0	-
Conf.(95%)	-	-	-	-
CV%	0.3	-	-	-

Normally, there should beat least one reference substance havePowbelow that of the test substance.

Why did not you use areference substancewith lower Pow, such as2-Butanone?

Conclusions:

The estimated log Pow of NIPAM is between 0 and 1.0.

Executive summary:

The partition coefficient (P) is defined as the ratio of the equilibrium concentrations of a dissolved substance in a two-phase system. In this case there is a partitioning between the mobile solvent phase and the hydrocarbon stationary phase. This enables the relationship between the retention time on a reverse-phase column and the
n-octanol/water partition coefficient to be established.

The purpose of this study was to determine the partition coefficient of NIPAM.

The estimated log Pow of NIPAM is between 0 and 1.0.

Description of key information

The partition coefficient (P) is defined as the ratio of the equilibrium concentrations of a dissolved substance in a two-phase system. In this case there is a partitioning between the mobile solvent phase and the hydrocarbon stationary phase. This enables the relationship between the retention time on a reverse-phase column and the
n-octanol/water partition coefficient to be established.

The purpose of this study was to determine the partition coefficient ofNIPAM.

The estimated log Pow of NIPAM is between 0 and 1.0.