Diphenyl sulphone

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2022

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

2. MODEL (incl. version number)
BCFBAF V3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=S(=O)(C(CCCC1)C1)C(CCCC2)C2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint: bioconcentration factor BCF
- Unambiguous algorithm: Log BCF = 0.6598 Log Kow - 0.333 + Σ correction factors
kM,X = kM,N (WX/WN)-0.25 exp(0.01(TX – TN))

- Defined domain of applicability:
Applicability domain is based on the training set. The minimum and maximum values for molecular weight and logKow are listed below.
Molecular Weight:
Minimum MW: 68.08 (Furan) Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6- bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt). Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-) Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine) Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)

- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural domain:
- Mechanistic domain:
The process of bioaccumulation can be described as a phenomenon of crossing membranes and as a result descriptors involved in the model are related to molecular hydrophobicity and charges. The descriptor that is best correlated with bioaccumulation is logP. From mechanistic point of view, log P descriptor is a predictor of the molecules tendency to partition to lipids.
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Qualifier:

according to guideline

Guideline:

other: REACH quidance on QSARs chapter R6 QSARS and grouping of chemicals

Principles of method if other than guideline:

- Software tool(s) used including version:QSAR
- Model(s) used:BCFBAF V3.01 program of EPISWEB v4.1
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'

GLP compliance:

no

Radiolabelling:

no

Remarks:

not applicable

Details on sampling:

not applicable

Test type:

other: QSAR

Type:

BCF

Value:

ca. 17.8 L/kg

Basis:

other: wet weight

Details on results:

SMILES : O=S(=O)(c(cccc1)c1)c(cccc2)c2
CHEM : Benzene, 1,1'-sulfonylbis-
MOL FOR: C12 H10 O2 S1
MOL WT : 218.27
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.25 (BCF = 17.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.175 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.27 (BAF = 18.8 L/kg wet-wt)

=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 2.61
Log Kow (experimental): 2.40
Log Kow used by BCF estimates: 2.40

Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value
No Applicable Correction Factors

Estimated Log BCF = 1.251 (BCF = 17.8 L/kg wet-wt)

===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -1.2064
Frag | 10 | Aromatic-H | 0.2664 | 2.6638
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 2.40 (experimental ) | 0.3073 | 0.7376
MolWt| * | Molecular Weight Parameter | | -0.5597
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.7572
RESULT | Bio Half-Life (days) | | 0.1749
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========

Biotransformation Rate Constant:
kM (Rate Constant): 3.963 /day (10 gram fish)
kM (Rate Constant): 2.229 /day (100 gram fish)
kM (Rate Constant): 1.253 /day (1 kg fish)
kM (Rate Constant): 0.7048 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.274 (BCF = 18.77 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.274 (BAF = 18.77 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 1.172 (BCF = 14.87 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 1.172 (BAF = 14.87 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 1.134 (BCF = 13.61 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.134 (BAF = 13.62 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.443 (BCF = 27.74 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.461 (BAF = 28.94 L/kg wet-wt)

Validity criteria fulfilled:

yes

Conclusions:

The estimated BCF of Diphenyl sulfone according to the BCFBAF v3.01 of EPIWEB, was determined to be 17.8 L/kg wet weight (log BCF = 1.25).

Executive summary:

The bioaccumulation potential of Diphenyl sulfone, was estimated using the BCFBAF v3.01 model of EPIWEB v 4.1. The CAS number was used as the input parameter for modelling the result. As a result, the estimated BCF was determined to be 17.8 L/kg wet weight (log BCF = 1.25).Furthermore , the whole body primary biotransformation rate estimation for fish was calculated by the same program with the notion that the bio half-life is normalized to 10 g fish at 15 °C. With this result it is possible to predict the apparent metabolism half-life in fish for three different trophic levels (lower, mild and upper). In general , the bioconcentration factor of a substance describes the accumulation potential in water by an aquatic organism.

Description of key information

The estimated bioconcentration factor (BCF) for Diphenyl sulfone cas 127-63-9 was found as 17.8 L/kg wet-wt.Based on this prediction  Diphenyl sulfone has no bioacumulation  potential 

Key value for chemical safety assessment

BCF (aquatic species):

17.8 L/kg ww