Phenol, isopropylated

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: screening tests

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

19 May 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The quoted value is an estimate based on an internationally recognised modelling programme.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: QSAR

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

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. Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Phenol, isopropylated

EC Number:

291-826-2

EC Name:

Phenol, isopropylated

Cas Number:

90480-88-9

Molecular formula:

Not appropriate to the UVCB substance

IUPAC Name:

2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol

Details on test material:

Name: Isopropylated phenol

Study design

Details on study design:

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. This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model
Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model. The fragment constants used in version 4.10 of BIOWIN are listed under ‘Supporting Information’ in this document.
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 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. Section 7.2 discusses the methodology used to predict ultimate and primary biodegradation times. Section 7.1 discusses some modifications made to the linear and non-linear estimates.
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. These models use an approach similar to that used to develop Biowin1 and 2.
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.
BIOWIN requires only a chemical structure to make these predictions. Structures are entered into BIOWIN by SMILES (Simplified Molecular Information and Line Entry System) notations. A discussion of the encoding rules for SMILES notation can be found in the on-line help file "A Brief Description of SMILES Notations". The BIOWIN program was developed at Syracuse Research Corporation. The prediction methodology was developed jointly by efforts of the Syracuse Research Corporation and the U.S. Environmental Protection Agency.
Predicting Ready Biodegradability
The following line appears at the end of the Biowin prediction results:
Ready Biodegradability Prediction: (YES or NO)
The criteria for the YES or NO prediction are as follows: 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 the application of Bayesian analysis to ready biodegradation data for US Premanufacture Notification (PMN) chemicals, derived collectively from all six OECD 301 test methods plus OECD310.
The linear and nonlinear MITI models (Biowin5 and 6) also predict ready biodegradability, but for degradation in the OECD301C test only, and based exclusively on data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database (http://www.cerij.or.jp/ceri_en/otoiawase/otoiawase_menu.html).

Results and discussion

% Degradation

Remarks on result:

other: Not readily biodegradable

Details on results:

The substance is a UVCB therefore various structures were assessed (see Appendix I of QPRF attached below for details of the structure).
Not readily biodegradable for all structures with the exception of phenol, which was assesed to be readily biodegradable

Any other information on results incl. tables

The results for each of the assessed structures together with the QPRF are attached below.

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Interpretation of results:

under test conditions no biodegradation observed

Conclusions:

The substance is a UVCB therefore various structures were assessed. All structures assessed are not readily biodegradable with the exception of phenol, which is readily biodegradable, based on a QSAR driven by the EPI Suite v4.10.

Executive summary:

The substance is a UVCB therefore various structures were assessed.

All structures assessed are not readily biodegradable with the exception of phenol, which is readily biodegradable, based on a QSAR driven by the EPI Suite v4.10.