Calcium glycerophosphate

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key 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 adequate and reliable documentation / justification

Justification for type of information:

QSAR INFORMATIONS : Quantitative Structure Activity Relationships (QSAR) are theoretical models that can be used to predict in a qualitative or quantitative manner the physico-chemical, toxicological, ecotoxicological and environmental fate properties of compounds from a knowledge of their chemical structure.
1. SOFTWARE : EPI Suite (EPIWEB 4.1)
2. MODEL (incl. version number) : EPIWEB 4.1 ; BIOWIN v4.10 (September 2010)
Principle of method used:
Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model:
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Experimental biodegradation data for Biowin1 and 2 were obtained from Syracuse Research Corporation's (SRC) database of evaluated biodegradation data. This database, and Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium.

Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment.

Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C.

Biowin7 = anaerobic biodegradation model
Biowin7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL :
OCC(O)COP(O)(O)=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide and the ECHA technical guidance describes all the information.
According to the guidance R.7b - version - June 2017 (page 195) : “The use of QSAR model predictions are of particular relevance and interest when test data are lacking and in addition when assessing multi-constituent substances for which it may often be difficult to find or even to generate test data on relevant individual constituents (including impurities) due to analytical, practical and cost implications.” Furthermore, the Biodegradation Probability Program for Windows (BIOWIN) ) as part of the EPI Suite is recommended in this ECHA Guidance.
- Defined endpoint: Ready biodegradability

- Interpretation: According to the Biowin result file (fixed part), the criteria for prediction are the following:
Biowin1 & 2: ≥ 0.5 --> YES (biodegrades Fast)
Biowin3 & 4: 5.00 -> hours ; 4.00 -> days ; 3.00 -> weeks ; 2.00 -> months ; 1.00 -> longer
Biowin5 & 6: ≥ 0.5 --> YES (readily degradable)
Biowin7: ≥ 0.5 --> YES (biodegrades Fast)

According to the Biowin helpfile, the criteria for an overall YES or NO prediction are as follows:
If Biowin3 (ultimate survey model) ≥ 2.75 AND Biowin5 (MITI linear model) ≥ 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable)

Cut off point given in the guidance R.7b - version - June 2017 (page 202) were used in a comparison of 177 high production volume (HPV) chemicals in relation to biodegradation test data compared with model predictions by the shown QSAR models (OECD 2004: (ENV/JM/TG/2004)26Rev1). These cut off points are:
BIOWIN1 (linear) & BIOWIN2 (non-linear): 0.5
BIOWIN3: 2.75
BIOWIN5 (linear) & BIOWIN6 (non-linear): 0.5


5. APPLICABILITY DOMAIN
QSAR may be used in estimating the biodegradation of glycerophosphate (as organic ion).

Fragment Coefficients for Biodegradation Models: detailed in QPRF (in the results)
Fragment used and number of instances of fragment:
Aliphatic alcohol [-OH] ; number = 2
-CH2-[linear] ; number = 2
-CH-[linear] ; number = 1

MAX of fragments applicable for Aliphatic alcohol [-OH] (appendix D)
Biowin1 (linear) & Biowin2 (non-linear): 3 -> in the applicability domain (2<3)
Biowin3 (ultimate biodegradation) & Biowin4 (primary biodegradation): 4 -> in applicability domain (2<4)
Biowin5 (MITI linear model) & Biowin6 (MITI nonlinear model): 5 -> in the applicability domain (2<5)
Biowin7: prediction for anaerobic biodegradation -> out of scope for predicting ready biodegradability (not relevant)

-CH2-[linear] ; MAX number for biowin 5 & 6 = 51 -> in the applicability domain
-CH-[linear] ; MAX number for biowin 5 & 6 = 4 -> in the applicability domain


ADEQUACY OF THE RESULT
This endpoint study record should be a Weight of Evidence approach based on several moduls (Biowin 1 to 7). All moduls are used, resulting in a strongness of the weight of evidence. Consequently, this result could be used in a context of key study.

Qualifier:

no guideline followed

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite (EPIWEB 4.1)

- Software tool(s) used including version: EPIWEB 4.1 ; BIOWIN v4.10 (September 2010)

- Principle of method used:
Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model:
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Experimental biodegradation data for Biowin1 and 2 were obtained from Syracuse Research Corporation's (SRC) database of evaluated biodegradation data. This database, and Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium.

Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment.

Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C.

- Justification of QSAR prediction: see field 'Justification for type of information' & 'Attached justification'

Specific details on test material used for the study:

CAS: 27214-00-2
SMILES: [Ca+2].OCC(O)COP([O-])([O-])=O

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Interpretation of results:

readily biodegradable

Conclusions:

QSAR was made on ready biodegradability for Calcium Glycerophosphate and the result is "YES".
Consequently, according to this result Calcium Glycerophosphate is considered as readily biodegradable.

Description of key information

QSAR was made on ready biodegradability for Calcium Glycerophosphate and the result is "YES".
Consequently, according to this result Calcium Glycerophosphate is considered as readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Type of water:

freshwater