Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
It is not possible to conduct this study on the test material as it is hydrolytically unstable. Modelled data are being provided.

Data source

Reference
Reference Type:
other: Modelling results
Title:
EPISUITE Modelling of Tris 2-Propylheptyl Phosphite
Author:
U.S. EPA
Bibliographic source:
U.S. EPA EPISUITE Model
Report Date:
2019

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Modelled results
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
impurity
Type:
impurity
Type:
impurity
Test material form:
liquid
Details on test material:
Tri(2-propylheptyl)phosphite (Lankromark LE737) Batch 3309/166

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
12.31
Temp.:
25 °C
pH:
7
Remarks on result:
not measured/tested
Remarks:
Not possible to measure the Pow of this substance as it is hydrolytically unstable.
Details on results:
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 12.31
SMILES : CCCCCC(COP(OCC(CCC)CCCCC)OCC(CCC)CCCCC)CCC
CHEM : Tris 2-propylheptyl phosphite
MOL FOR: C30 H63 O3 P1
MOL WT : 502.81
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 21 | -CH2- [aliphatic carbon] | 0.4911 | 10.3131
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 1 | >P- [phosphine type] |-0.5000 | -0.5000
Frag | 3 | -O-P [phosphine phosphorus attach] |-0.7000 | -2.1000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 12.3101

Applicant's summary and conclusion

Conclusions:
Based on the EPISUITE model, the log Pow was calculated to be 12.31.
Executive summary:

Based on the EPISUITE model, the log Pow was calculated to be 12.31.