Dimethyl phosphonate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2020

Reliability:

1 (reliable without restriction)

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

Justification for type of information:

QSAR prediction

Endpoint (OECD Principle 1)
a. Endpoint:
Logarithmic octanol-water partition coefficient
b. Dependent variable:
log Pow or log Kow

Algorithm (OECD Principle 2)
a. Model or submodel name:
Individual model KOWWIN included in the Estimation Programs Interface (EPI) Suite.
b. Model version:
KOWWIN v1.69 included in EPISuite v 4.11, ©2000 - 2015

Applicability domain (OECD principle 3)
a. Domains:
i. Molecular weights:
With a molecular weight of 110.05 g/mol the substance is within the range of the training set (18.02 - 719.92 g/mol) as well as in the range of the validation set (27.03 - 991.15 g/mol).
ii. Structural fragment domain:
Regarding the structure of Dimethyl phosphonate, the fragment descriptors found by the program are complete and listed in Appendix D (KOWWIN Fragment and Correction Factor descriptors). Additionally the substance is not listed in Appendix F (Compounds that exceed the Fragment & Molecular Weight Domains).
iii. Mechanism domain: No information available.
iv. Metabolic domain, if relevant: Not relevant.
b. Structural analogues: Optional
c. Considerations on structural analogues: Optional

The uncertainty of the prediction (OECD principle 4)
Dimethyl phosphonate is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.

The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.


. Adequacy

Regulatory purpose:
The data may be used under any regulatory purpose.

Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value is used to fill data gaps needed for hazard and risk assessment, classification and labelling and PBT / vPvB assessment. Further the value can be used for other calculations.

Outcome:
The prediction of the logarithmic octanol-water partition coefficient yields a useful result for further evaluation.

Conclusion:
The result is considered as useful for regulatory purposes.

Guideline:

other: ECHA Guidance Document R.6 "QSARs and grouping of chemicals" (2008)

Principles of method if other than guideline:

EPI Suite Calculation v4.11
KOWWIN Program v1.69

GLP compliance:

no

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

1. Structure codes:
a. SMILES: CO[P+](=O)OC
b. InChI: not available
c. Other structural representation: none
d. Stereochemical features: not applicable
2. Molecular weight: 110.05 g/mole

Type:

log Pow

Partition coefficient:

-1.13

Remarks on result:

other: Temperature and pH cannot be given caused by calculation method

no data on temperature and pH (calculation method)

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3 [aliphaticcarbon]	0.5473	1.0946
Frag	2	-O-P [aliphaticattach]	-0.0162	-0.0324
Frag	1	O=P	-2.4239	-2.4239
Const		EquationConstant		0.2290
Log Kow    =    -1.1327

Conclusions:

The octanol-water partition coefficient of dimethyl phosphonate was calculated to logKow = -1.13

Executive summary:

The octanol-water partition coefficient of dimethyl phosphonate was calculated with EPI Suite (v4.11) and the KOWWIN program (v.1.69)

logK_ow = -1.13 (Currenta 2020)

 

Description of key information

-1.13 (calculated with EPI Suite v4.11)

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.13

Additional information

Experimental determination of the octanol-water partition coefficient for dimethyl phosphonate is not appropriate because rapid hydrolysis occurs in water.