2-(2-heptadec-8-enyl-2-imidazolin-1-yl)ethanol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Remarks:

main constituent with alkyl chain C17

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Principles of method if other than guideline:

The estimation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

7.51

Temp.:

25 °C

Remarks on result:

other: main constituent with alkyl chain C17

Remarks:

The substance is within the applicability domain of the model.

The molecular weight is within range of training and validation set.

 

1. KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 7.51

SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1CCO

MOL FOR: C22 H42 N2 O1

MOL WT : 350.59

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473
Frag	18	-CH2-  [aliphatic carbon]	0.4911	8.8398
Frag	1	C    [aliphatic carbon - No H, not tert]	0.9723	0.9723
Frag	2	=CH- or =C< [olefinc carbon]	0.3836	0.7672
Frag	1	-OH    [hydroxy, aliphatic attach]	-1.4086	-1.4086
Frag	1	-N<    [aliphatic attach]	-1.8323	-1.8323
Frag	1	-N=C    [aliphatic attach]	-0.0010	-0.0010
Factor	1	-C-N=C-N-C- [cyclic] structure correction	-0.6000	-0.6000
Const		Equation Constant		0.2290

Log Kow  =  7.5137

 

2. Applicability Domain of KOWWIN v1.68

Model:	KOWWIN v1.68
Substance:	AMINE O
CAS:	95-38-5
SMILES:	CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
Molecular Weight:	350.59
Molecular weight	Minimum	Maximum	Average
Training set	18.02	719.92	199.98
Validation set	27.03	991.15	258.98
Assessment of molecular weight	Molecular weight within range of training and validation set.
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).
Max = maximum number of the fragment or correction factor that occurs in any individual compound
Number = the number of individual compounds having the fragment or correction factor in the dataset
The training dataset includes a total of 2447 compounds.
The validation dataset includes a total of 10946 compounds.
Part 1: Fragments
Fragment	Descriptor	Coef	Training Set		Validation Set		No. of instances of each fragment for the current substance
			Max	Number	Max	Number	.
-CH3	[aliphatic carbon]	0.5473	13	1401	20	7413	1
-CH2-	[aliphatic carbon]	0.4911	18	1083	28	7051	18
C	[aliphatic carbon - No H, not tert]	0.9723	3	242	11	1361	1
=CH- or =C<	[olefinc carbon]	0.3836	10	239	10	1847	2
-OH	[hydroxy, aliphatic attach]	-1.4086	6	187	9	1525	1
-N<	[aliphatic attach]	-1.8323	4	308	6	2304	1
-N=C	[aliphatic attach]	-0.001	2	166	3	909	1
Part 2: Correction Factors							.
Correction Factor Descriptor		Coef	Training Set		Validation Set		No. of instances of each correction factor for the current substance
			Max	Number	Max	Number	.
-C-N=C-N-C-  [cyclic] structure correction		-0.6	1	2	1	4	1

Conclusions:

The partion coefficient of test substance was estimated to be log Pow= 7.51 at 25°C.

Description of key information

Estimation of main constituent with alkyl chain C17:

log Pow= 7.51 at 25°C

 

Key value for chemical safety assessment

Log Kow (Log Pow):

7.51

at the temperature of:

25 °C

Additional information

The substance is surface active therefore the study does not need to be conducted. A calculated value for logP as well as details of the calculation method shall be provided according to column 2 of Annex VII of REACH Regulation (EC) No 1907/2006.

The log Pow value was calculaed using KOWWIN (v1.68) module of software EPI Suite v.4.11. The substance is within the applicability domain of the (Q)SAR model.