Tridodecylamine

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

other: unpublished calculation

Title:

Unnamed

Report date:

2018

Materials and methods

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

Test material

Test material information

Constituent 1

Reference substance name:

Tridodecylamine

EC Number:

203-063-4

EC Name:

Tridodecylamine

Cas Number:

102-87-4

Molecular formula:

C36H75N

IUPAC Name:

tridodecylamine

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

16.24

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model

Any other information on results incl. tables

The molecular weight within range of training and validation set.

1. KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 16.24

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419
Frag	33	-CH2-  [aliphatic carbon]	0.4911	16.2063
Frag	1	-N<    [aliphatic attach]	-1.8323	-1.8323
Const		Equation Constant		0.2290

Log Kow  = 16.2449

2. Assessment of estimation domain (molecular weight, fragments, correction factors):

Model:	KOWWIN v1.68
Substance:	see "Test material information"
CAS:	102-87-4
SMILES:	see "Test material information"
Molecular Weight:	522.01
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	3
-CH2-	[aliphatic carbon]	0.4911	18	1083	28	7051	33
-N<	[aliphatic attach]	-1.8323	4	308	6	2304	1

 

Part 2: Correction Factors

Not applicable as no correction factors were used.

 

Applicant's summary and conclusion

Conclusions:

The partition coefficient of substance was estimated to be log Pow= 16.24 at 25°C