1-Octadecanamine, reaction products with 1,1'-methylenebis[4-isocyanatobenzene]

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

Between 16 July 2012 and 26 November 2012.

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Study conducted in accordance with generally accepted scientific principles, possibly with incomplete reporting or methodological deficiencies, which do not affect the quality of the relevant results.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Fragment Constant Methodology

Deviations:

no

Principles of method if other than guideline:

The partition coefficient was estimated by fragment constant methodology using the specialized chemical estimation software KOWWIN, version 1.68 (September 2010), © 2000 US Environmental Protection Agency.

GLP compliance:

yes

Type of method:

other: Fragment Constant Methodology

Partition coefficient type:

other: Fragment Constant Methodology

Test material

Test material information

Constituent 1

Reference substance name:

PU Thickener

IUPAC Name:

PU Thickener

Test material form:

other: Beige solid pieces

Details on test material:

Identification: PU Thickener
Description: Beige solid pieces
Purity: > 98%
Expiry / Retest Date: 14 June 2015
Storage Conditions: Room temperature, in the dark

Study design

Analytical method:

other: It was not feasible to complete

Results and discussion

Details on results:

The estimated partition coefficient values (log10 Pow) for three representative structures of the components of the test item are shown in Executive Summary section below.

Any other information on results incl. tables

Results

Validation

The validation data is shown in the following table:

 

Table 3.5

 

Chemical name	CAS No.	Known log10Pow	KOWWIN value
Hexadecanoic acid	57-10-3	7.17	6.96
Eicosanoic acid	506-30-9	9.29	8.93
Heptanedioic acid	111-16-0	0.61	0.72
Nonanedioic acid	123-99-9	1.57	1.70
n-Nonanol	143-08-8	3.77	3.30
Dodecanol	112-53-8	5.13	4.77
Dodecanoic acid, methyl ester	111-82-0	5.41	5.28
Tetradeconanoic acid, methyl ester	124-10-7	6.41	6.27
Hexadecanoic acid, methyl ester	112-39-0	7.38	7.25
Propanedioic acid, diethyl ester	105-53-3	0.96	0.90
2-Propenoic acid, diester derivative	109-16-0	1.88	1.66
Hexanedioic acid, monoethyl ester	626-86-8	0.91	1.59
Acetylsalicylic acid	50-78-2	1.19	1.13
Benzylamine hydrochloride	3287-99-8	-1.96	-2.12
Benzenebutanamine hydrochloride	30684-06-1	-0.70	-0.64
Ethyltrimethylammonium iodide	51-93-4	-3.14	-3.69
Triethyl methyl ammonium iodide	302-57-8	-2.13	-2.71
Tetraethylammonium chloride	56-34-8	-3.15	-2.22
n-Hexylamine	111-26-2	2.06	1.82
n-Octlyamine	111-86-4	2.90	2.80
n-Propanol, 3 amino-	156-87-6	-1.12	-1.12
Diethanolamine	111-42-2	-1.43	-1.71
n-Decane	124-18-5	5.01	5.25
n-Dodecane	112-40-3	6.10	6.23
n-Tetradecane	629-59-4	7.20	7.22

 

All software estimates were within one log unit and therefore the software was considered to be valid for the estimation of the individual components present in the test item.

 

Computer Estimation

The calculations for three representative structures of the test item are presented in full in Appendix 1 (Attachment 1 of this Summary). The results are summarized in the following table:

 

Table 3.6

 

Component	Estimated Log10Pow
Trimer	19.1
Pentamer	30.2
Heptamer	41.3

Applicant's summary and conclusion

Conclusions:

Please see the Executive Summary section below for the Conclusion section of the report.

Executive summary:

No determination was possible according to Method A8 of Commission Regulation (EC) No 440/2008 (as amended) of 30 May 2008 or Method 107 or 117 of the OECD Guidelines for Testing of Chemicals, 22 January 2001, due to the low solubility of the test item in water and organic solvents. 

 

The partition coefficient was estimated by fragment constant methodology using the specialized chemical estimation software KOWWIN, version 1.68 (September 2010), © 2000 US Environmental Protection Agency.

Conclusion

The estimated partition coefficient values (log₁₀P_ow) for three representative structures of the components of the test item are shown in the following table:

 

Table 3.7

 

Component	Estimated Log10Pow
Trimer	19.1
Pentamer	30.2
Heptamer	41.3