Carbamodithioic acid, bis(mixed 2-ethylhexyl and 2-methylbutyl and pentyl) derivs., antimony (3+) salts

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

25 November 2020

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:

1. SOFTWARE : US EPA BioWin v4.10

2. MODEL (incl. version number) : The following models are run in US EPA BioWIn v4.10
- Biowin1 (Linear Model Prediction) :
- Biowin2 (Non-Linear Model Prediction):
- Biowin3 (Ultimate Biodegradation Timeframe):
- Biowin4 (Primary Biodegradation Timeframe):
- Biowin5 (MITI Linear Model Prediction) :
- Biowin6 (MITI Non-Linear Model Prediction):
- Biowin7 (Anaerobic Model Prediction):

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : N(CCCCC)(CCCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC and CCCCC(CC)CN(CC(CC)CCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC, representing two lowest MW substances present and >90% of the molecules present.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The validity of the models have been well document and described in detail in the Help menue of the software and in the following publications:

Arnot, J.A., Mackay, D., Gouin, T. 2005. Development and Application of Models of Chemical Fate in Canada: Practical methods for environmental biodegradation rate estimation. Report to Environment Canada. CEMN Report No. 200503. Trent University
Boethling, R.S., Sabljic, A. 1989. Screening-level model for aerobic biodegradability based on a survey of expert knowledge. Environ. Sci. Technol. 23:672-9.
Boethling, R.S., Howard, P.H., Meylan, W., Stiteler, W., Beaumann, J., Tirado, N. 1994. Group contribution method for predicting probability and rate of aerobic biodegradation. Environ. Sci. Technol. 28:459-65.
Howard, P.H., Hueber, A.E., Boethling, R.S. 1987. Biodegradation data evaluation for structure/biodegradability relations. Environ. Toxicol. Chem. 6:1-10.
Howard, P.H., Boethling, R.S., Stiteler, W.M., Meylan, W.M., Hueber, A.E., Beauman, J.A., Larosche, M.E. 1992. Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data. Environ. Toxicol. Chem. 11:593-603.
Howard, P.H. and M. Neal.  1992.  Dictionary of Chemical Names and Synonyms.  Lewis Publishers, Chelsea, MI (ISBN 0-87371-396-6)
Jaworska, J.S., Boethling, R.S., Howard, P.H.. 2003. Recent developments in broadly applicable structure-biodegradability relationships. Environ. Toxicol. Chem. 22:1710-1723.
Tunkel, J., Howard, P.H., Boethling, R.S., Stiteler,W., Loonen, H. 2000. Predicting Ready Biodegradability in the Japanese Ministry of International Trade and Industry Test. Environ. Toxicol. Chem. 19:2478-2485.

5. Applicability of Domain: There is no universally accepted definition of the model domain but the model is reported to be most reliable when the target substance falls within the molecular weight range of the training set and/or that have more instances of a given fragment than the maximum for all training set compounds. In that regard, the target substance, with a molecular weight >= 819.03 the model predicts that this factor alone dominates the prediction of not readily biodegradable.

6. ADEQUACY OF THE RESULT: The result of "not readily biodegradable" is as would be expected for a substance of this type.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR model using EPA BioWin v4.10

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Carbamodithioic acid, bis(mixed 2-ethylhexyl and 2-methylbutyl and pentyl) derivs., antimony (3+) salts

Molecular formula:

C33H66N3S6Sb to C51H102N3S6Sb

IUPAC Name:

Carbamodithioic acid, bis(mixed 2-ethylhexyl and 2-methylbutyl and pentyl) derivs., antimony (3+) salts

Test material form:

liquid: viscous

Specific details on test material used for the study:

SMILES : N(CCCCC)(CCCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC
CHEM : tris-Dipentylamine
MOL FOR: C33 H66 N3 S6 Sb1
MOL WT : 819.03

SMILES : CCCCC(CC)CN(CC(CC)CCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC
CHEM : bis-Dipentylamine-monokis-diethylhexylamine
MOL FOR: C39 H78 N3 S6 Sb1
MOL WT : 903.20

Study design

Oxygen conditions:

aerobic

Inoculum or test system:

other: QSAR Model based on training set comprised of various inoculum

Details on inoculum:

QSAR Model based on training set comprised of various inoculum

Results and discussion

% Degradation

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

CHEM : tris-Dipentylamine and bis-Dipentylamine-monokis-diethylhexylamine
MOL WT : 819.03 and 903.20

Biowin1 (Linear Model Prediction) : Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Hours-Days
Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO

Any other information on results incl. tables

Criteria for the YES or NO prediction:  If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable).  If this condition is not satisfied, the prediction is NO (not readily biodegradable).  This method is based on application of Bayesian analysis to ready biodegradation data (see Help).  Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

The substance is predicted to not be readily biodegradable.

Executive summary:

An assessment of the ready biodegradability of the substance using US EPA BioWin v4.10 software concludes that the substance is not readily biodegradable. This prediction is as would be expected based on ready biodegradability testing of similar compounds.