Tetraisopropyl methylenebisphosphonate

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Run on 2016-10-10

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the result is supported by read-across data from two similar compounds for which experimental reliable results are available, and the three substances investigated are fully characterised towards the applicability domain.

1. SOFTWARE
Episuite
2. MODEL (incl. version number)
Biowin V4.10

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(C)OP(=O)(OC(C)C)CP(=O)(OC(C)C)OC(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles.

Data source

Reference

Reference Type:

other: QSAR

Title:

Unnamed

Year:

2016

Materials and methods

Test guideline

Guideline:

other: REACH Guidance on QSARs R6

Principles of method if other than guideline:

BIOWIN estimates the probability of rapid aerobic and anaerobic biodegradation of an organic compound in the presence of mixed populations of environmental microorganisms.  BIOWIN contains seven separate models

Test material

Test material information

1

Reference substance name:

Tetraisopropyl methylenebisphosphonate

EC Number:

216-765-0

EC Name:

Tetraisopropyl methylenebisphosphonate

Cas Number:

1660-95-3

Molecular formula:

C13H30O6P2

IUPAC Name:

tetraisopropyl methylenebis(phosphonate)

Specific details on test material used for the study:

SMILE: CC(C)OP(=O)(OC(C)C)CP(=O)(OC(C)C)OC(C)C

Results and discussion

% Degradation

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Any other information on results incl. tables

Biowin Table

Type	NUM	Biowin 2 FRAGMENT DESCRIPTION	COEFF	VALUE
Mol WT	*	Molecular weight parameter		-4.8895
Results		Biowin 2(Non-linear Biodeg probability		0.1323

A probability greater than or equal to 0.5 indicates --> Biodegrades fast

A probability less than 0.5 indicates --> Does not degrade fast

 

Type	NUM	Biowin 6 FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	8	Methyl [CH3]	0.0194	0.1554
	1	-CH2-	0.4295	0.4295
	4	-CH-	-0.0998	-0.3991
Mol WT	*	Molecular weight parameter		-9.9403
Results		Biowin 2(Non-linear Biodeg probability		0.007

A probability greater than or equal to 0.5 indicates --> Readely degradable

A probability less than 0.5 indicates --> NOT readily degradable

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

According to the results provided by the Biowin 2 (Non linear model prediction) and the biowin 6 (MITI non linear model prediction) models, tetraisopropyl methylenebisphosphonate is not considered to be readily biodegradable in the environment.