Triphenyl phosphite

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:

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

Data source

Reference

Reference Type:

other: unpublished calculation

Title:

EPI Suite Results For CAS

Bibliographic source:

EPI Suite version 4.11, online query 03.02.2015

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

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Triphenyl phosphite

EC Number:

202-908-4

EC Name:

Triphenyl phosphite

Cas Number:

101-02-0

Molecular formula:

C18H15O3P

IUPAC Name:

triphenyl phosphite

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

6.62

Temp.:

25 °C

Remarks on result:

other: estimated

Any other information on results incl. tables

The substance is within the applicability domain of the model.

1. KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 6.62 

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	18	Aromatic Carbon	0.2940	5.2920
Frag	3	-O-P   [aromatic attach]	0.5345	1.6035
Frag	1	>P- [phosphine type]	-0.5000	-0.5000
Const		Equation Constant		0.2290

Log Kow  =  6.6245

2. Applicability Domain of KOWWIN v1.68 

Model:	KOWWIN v1.68
CAS:	101-02-0
Molecular Weight:	310.29
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	.
Aromatic Carbon		0.294	24	1790	30	8792	18
-O-P	[aromatic attach]	0.5345	3	33	2	68	3
>P-	[phosphine type]	-0.5	1	2	1	2	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	.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of substance was estimated to be log Pow= 6.6 at 25°C