Registration Dossier

Diss Factsheets

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other: unpublished calculation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:
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

Constituent 1
Chemical structure
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 logPow= 6.6 at 25°C

Categories Display