Propanoic acid, 2-[4-[4,6-bis([1,1'-biphenyl]-4-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-, isooctyl ester

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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 adequate and reliable 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.4.10.

GLP compliance:

no

Key result

Type:

log Pow

Partition coefficient:

10.71

Temp.:

25 °C

Remarks on result:

other: 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): 10.71

SMILES : c1(c4ccc(c6ccccc6)cc4)nc(c5ccc(c3ccccc3)cc5)nc(c2c(O)cc(OC(C)C(=O)OCCCCCCCC)cc2)n1

MOL FOR: C44 H43 N3 O4

MOL WT : 677.85

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3    [aliphatic carbon]	0.5473	1.0946
Frag	7	-CH2-   [aliphatic carbon]	0.4911	3.4377
Frag	1	-CH     [aliphatic carbon]	0.3614	0.3614
Frag	33	Aromatic Carbon	0.2940	9.7020
Frag	3	Aromatic Nitrogen	-0.7324	-2.1972
Frag	1	-OH     [hydroxy, aromatic attach]	-0.4802	-0.4802
Frag	1	-O-   [oxygen, one aromatic attach]	-0.4664	-0.4664
Frag	1	-C(=O)O  [ester, aliphatic attach]	-0.9505	-0.9505
Factor	1	sym-Triazine ring correction	0.8856	0.8856
Factor	1	Ortho-substituted aromatic at ncn location	-0.9063	-0.9063
Const		Equation Constant		0.2290

Log Kow   =  10.7097

 

2. Applicability Domain of KOWWIN v1.68

Model:	KOWWIN v1.68
Substance:
CAS:	204848-45-3
SMILES:	c1(c4ccc(c6ccccc6)cc4)nc(c5ccc(c3ccccc3)cc5)nc(c2c(O)cc(OC(C)C(=O)OCCCCCCCC)cc2)n1
Molecular Weight:	677.85
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	2
-CH2-	[aliphatic carbon]	0.4911	18	1083	28	7051	7
-CH	[aliphatic carbon]	0.3614	16	460	23	3864	1
Aromatic Carbon		0.294	24	1790	30	8792	33
Aromatic Nitrogen		-0.7324	4	251	4	1349	3
-OH	[hydroxy, aromatic attach]	-0.4802	3	193	4	611	1
-O-	[oxygen, one aromatic attach]	-0.4664	3	203	5	1770	1
-C(=O)O	[ester, aliphatic attach]	-0.9505	3	113	6	1178	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	.
sym-Triazine ring correction		0.8856	1	40	1	81	1
Ortho-substituted aromatic at ncn location		-0.9063	1	17	1	4	1

Conclusions:

The partition coefficient of test substance was calculated to be log Pow= 10.7 at 25°C

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2003

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

> 6

Temp.:

25 °C

Remarks on result:

other: measured

Key result

Type:

log Pow

Partition coefficient:

10.71

Temp.:

25 °C

Remarks on result:

other: estimated

Details on results:

Under the above analytical conditions, the test substance) was found to elute after DDT which had a retention time of approximately 19 minutes (Figures 2 and 3). The test substance eluted after the mobile phase strength was increased to 100% methanol.
The test itme was found to be have a log Pow value of greater than 6.

Conclusions:

The test substance was determined to be have log Pow value of greater than 6 at 25°C and was estimated to be log Pow=10.7

Description of key information

Measured log Pow= >6 at 25°C
Estimated log Pow= 10.7 at 25°C

Key value for chemical safety assessment

Log Kow (Log Pow):

10.7

at the temperature of:

25 °C

Additional information

- A limted test was performed by HPLC and the calculation was using a LOGKOW computer program (Version 1.63, Syracuse Research Corporation) referred to study Huntingdon Life Sciences Ltd., 2003.

- The estimation based on fragment method had been reviewed (2012) using KOWWIN (v1.68) module of software EPI Suite v.4.10. The substance is within the applicability domain of the model