N,N'-hexane-1,6-diylbis[3-(3,5-di-tert-butyl-4-hydroxyphenylpropionamide]

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 limited documentation / justification

Principles of method if other than guideline:

The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318).

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

9.61

Temp.:

25 °C

Remarks on result:

other: estimated

Remarks:

The substance is within the applicability domain of the model.

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

 

1. KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 9.61

MOL FOR: C40 H64 N2 O4

MOL WT: 636.97

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	12	-CH3   [aliphatic carbon]	0.5473	6.5676
Frag	10	-CH2-  [aliphatic carbon]	0.4911	4.9110
Frag	2	-NH-   [aliphatic attach]	-1.4962	-2.9924
Frag	12	Aromatic Carbon	0.2940	3.5280
Frag	2	-OH    [hydroxy, aromatic attach]	-0.4802	-0.9604
Frag	2	-C(=O)N [aliphatic attach]	-0.5236	-1.0472
Frag	4	-tert Carbon [3 or more carbon attach]	0.2676	1.0704
Factor	2	Ring rx: -OH / di-ortho;sec- or t- carbon	-0.8500	-1.7000
Const		Equation Constant		0.2290

Log Kow  =  9.6060

 

2. Applicability Domain of KOWWIN v1.68

Model:	KOWWIN v1.68
Substance:	see "Test material information"
CAS:	23128-74-7
SMILES:	see "Test material information"
Molecular Weight:	636.97
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	12
-CH2-	[aliphatic carbon]	0.4911	18	1083	28	7051	10
-NH-	[aliphatic attach]	-1.4962	4	416	5	2371	2
Aromatic Carbon		0.294	24	1790	30	8792	12
-OH	[hydroxy, aromatic attach]	-0.4802	3	193	4	611	2
-C(=O)N	[aliphatic attach]	-0.5236	4	342	5	2122	2
-tert Carbon	[3 or more carbon attach]	0.2676	4	130	8	1381	4
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	.
Ring rx: -OH / di-ortho;sec- or t- carbon		-0.85	1	2	1	9	2

Conclusions:

The partition coefficient of test substance was calculated to be logPow= 9.6 at 25°C

Description of key information

Calculated log Pow= 9.6 at 25°C

Key value for chemical safety assessment

Log Kow (Log Pow):

9.6

at the temperature of:

25 °C

Additional information

As the logPow was estimated to be far outside of the range for experimental determination by HPLC method therefore an experimental value was not determined.

The calculation was using different softwares CLOGP, EPI Suite and ACD/Labs as recommended in Guideline. The difference of alll estimated results fall within 0.5 unit.

It can be suggested that the partition coefficient of the test substance was calculated to be log Pow= 9.6 at 25°C which is based on fragment method using KOWWIN module of software EPI Suite.

The molecular weight of substance is within range of training and validation set. The substance is within the applicability domain of the model.