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Endpoint:
bioaccumulation in aquatic species: fish
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
the study does not need to be conducted because the substance has a low potential for bioaccumulation based on log Kow <=3
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is entirely within the applicability domain (AD) of the submodel according to Meylan et al. (1997/1999), but not within the AD of the submodels according to Arnot & Gobas (2003) and Arnot et al. (2008), due to the substance's property to appreciably ionize at physiological pH.
Justification for type of information:
1. SOFTWAREEstimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)2. MODEL (incl. version number)BCFBAF v3.013. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the bioconcentration factor (BCF) for the uncharged molecule at 25 °C as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QPRF).- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Test organisms (species):
other: fish
Details on estimation of bioconcentration:
BASIS INFORMATION- Measured/calculated logPow: calculated BASIS FOR CALCULATION OF BCF- Estimation software: BCFBAF v3.01 (EPISuite v4.11)- Result based on calculated log Pow of: 0.63 (KOWWIN v1.68; BASF SE, 2016)
Key result
Type:
BCF
Value:
3.162 L/kg
Basis:
not specified
Remarks on result:
other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).
Key result
Type:
BCF
Value:
0.973 L/kg
Basis:
not specified
Calculation basis:
steady state
Remarks on result:
other: Upper trophic, incl. biotransformation estimates; as the substance appreciably ionises at physiologically relevant pH, it is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
Key result
Type:
BCF
Value:
1.349 L/kg
Calculation basis:
steady state
Remarks on result:
other: Upper trophic, incl. biotransformation rate of zero; as the substance appreciably ionises at physiologically relevant pH, it is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF (Arnot & Gobas, 2003).
Type:
BAF
Value:
0.973 L/kg
Basis:
not specified
Remarks on result:
other: Upper trophic, incl. biotransformation estimates; as the substance appreciably ionises at physiologically relevant pH, it is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF (Arnot & Gobas, 2003).
Type:
BAF
Value:
1.355 L/kg
Basis:
not specified
Remarks on result:
other: Upper trophic, incl. biotransformation rate of zero; as the substance appreciably ionises at physiologically relevant pH, it is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF (Arnot & Gobas, 2003).
Details on kinetic parameters:
Biotransformation half-life (days): 0.005Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 125 /dThe substance is not within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b).

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.00482 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): -0.01 (BAF = 0.973 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 0.63

 

Equation Used to Make BCF estimate:

Log BCF = 0.50

 

Correction(s):                   Value

Correction Factors Not Used for Log Kow < 1

 

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

 

Whole Body Primary Biotransformation Rate Estimate for Fish:

TYPE

 NUM

 LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION

 COEFF 

 VALUE

Frag

 2 

 Aliphatic alcohol [-OH]                 

 -0.0616

 -0.1231

Frag

 1 

 Tertiary amine                           

 -0.7829

 -0.7829

Frag

 1 

 Unsubstituted phenyl group (C6H5-)       

 -0.6032

 -0.6032

Frag

 5 

 Aromatic-H                               

 0.2664

 1.3319

Frag

 4 

 -CH2- [linear]                          

 0.0242

 0.0967

Frag

 1 

 Benzene                                  

 -0.4277

 -0.4277

L Kow

 * 

 Log Kow =  0.63 (KowWin estimate)       

 0.3073

 0.1935

MolWt

 * 

 Molecular Weight Parameter               

        

 -0.4648

Const

 * 

 Equation Constant                        

        

 -1.5371

RESULT  

LOG Bio Half-Life (days)

 -2.3166

RESULT  

Bio Half-Life (days)

0.004823

NOTE    

Bio Half-Life Normalized to 10 g fish at 15 deg C

 

Biotransformation Rate Constant:

kM (Rate Constant): 125 /day (10 gram fish) **

kM (Rate Constant): 70.29 /day (100 gram fish) **

kM (Rate Constant): 39.53 /day (1 kg fish) **

kM (Rate Constant): 22.23 /day (10 kg fish) **

 

** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = -0.012 (BCF = 0.973 L/kg wet-wt)

Estimated Log BAF (upper trophic) = -0.012 (BAF = 0.973 L/kg wet-wt)

Estimated Log BCF (mid trophic)  = 0.010 (BCF = 1.023 L/kg wet-wt)

Estimated Log BAF (mid trophic)  = 0.010 (BAF = 1.023 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 0.014 (BCF = 1.033 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 0.014 (BAF = 1.033 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 0.130 (BCF = 1.349 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 0.132 (BAF = 1.355 L/kg wet-wt)

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2016
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. SOFTWAREOASIS Catalogic v5.11.162. MODEL (incl. version number)BCF base-line model v02.08 - January20153. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAIN See attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the Bioconcentration factor (BCF) as required information point according to Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species (preferably fish); further related predictions: Apparent effect of mitigating factors / Maximum bioconcentration factor (BCFmax) / Maximum diameter of energetically stable conformers / Whole body primary biotransformation half-life / Metabolic biotransformation rate constant Km / Metabolites and their quantitative distribution- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
Calculation using Catalogic v5.11.16; BCF base-line model v02.08
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(CCO)c1ccccc1
Details on estimation of bioconcentration:
MODEL DOMAIN Parametric domain: In domain (100%) - log Kow (range: -4.049 - 16.074): 0.63 (estimated by model) - molecular weight (range: 16.041 - 1131.206 g/mol): 181 Da - water solubility (range: 0 - 1000000 mg/L): 33400 mg/L (estimated; WSKOW v1.42; experimental water solubility data base match) Structural domain: In domain (100 %): 100 % correct fragments, 0% incorrect fragments, 0% unknown fragments Mechanistic domain: In domain (100%)
Key result
Type:
BCF
Value:
3.02 L/kg
Calculation basis:
steady state
Remarks on result:
other: considering all mitigating factors; the substance is within the applicability domain of the model.
Key result
Type:
BCF
Value:
12.106 L/kg
Calculation basis:
steady state
Remarks on result:
other: without considering any mitigating factors; the substance is within the applicability domain of the model.

DOMAIN APPLICABILITY

With regard to the parametric and the mechanistic domain, the test substance is within the applicability domain of the model. However, the substance is not within the structural domain (46.15% unknown fragments).

MOLECULE SIZE (Maximum diameter)

Minimum: 10.556 Å

Maximum: 15.037 Å

Mean: 12.761 Å

EFFECTS OF MITIGATING FACTORS

Mitigation factor

Predicted value

Magnitude of effect*

BCF

log BCF

(as log BCF)

Without mitigation

12.106

1.083 ± 0.0000

-

Combination of all factors

3.02

0.48 ± 0.08

0.603

Acids

0.0000

Metabolism

0.1993

Phenols

0.0000

Molecular size

0.047

Water Solubility

0.510

* The magnitude of the effect on the BCF by the single mitigating factors should be regarded as tentative information as the factors influence each other. The effect of individual mitigating factors (e.g. metabolism) is calculated as:

Mitigating effect of metabolism = log BCFcorrected(all factors except for metabolism) – log BCFcorrected(all factors)

RESULTS AND DISCUSSION

The BCF base-line model estimates the BCF to be 3.02 taking all mitigating factors into consideration. The maximum BCF was calculated to be 12.11. Mitigating factors like metabolism, molecular size and the water solubility were considered by the model. Water solubility had the highest mitigating effect on the bioaccumulation potential.

According to the OECD 305 technical guidance document, the degree of transformation of the parent is decisive for the effect of metabolism (i.e. the reproduction of subsequent steps is less critical for the prediction of the BCF).

Besides water solubility, metabolism and, to a minor extent, molecular size reduce the log BCF as estimated by the model. Molecular size and water solubility are discussed within the literature whether certain threshold values are suitable as cut-off criteria for indication of limited bioaccumulation. Regarding molecular size, the PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006).

However, the average as well as the maximum diameter is do not exceed this critical value.

CONCLUSIONS

- Water solubility and to a minor extent metabolism and molecular size reduce the bioaccumulation potential.

- The substance is not expected to exhibit a significant bioaccumulation potential.

- The substance is 100% within the applicability domain of the model.

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Remarks:
Methods were validated by US EPA using statistical external validation; the substance is within the models applicability domain; based on the mean absolute errors of the Consensus model, the confidence in the predicted results is high.
Justification for type of information:
1. SOFTWARET.E.S.T. (version 4.1) (Toxicity Estimation Software Tool). US EPA, 2012.2. MODEL (incl. version number)T.E.S.T. (version 4.1)3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the bioconcentration factor (BCF) as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QPRF).- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
T.E.S.T. is a toxicity estimation software tool. The program requires only the molecular structure of the test item, all other molecular descriptors which are required to estimate the toxicity are calculated within the tool itself. The molecular descriptors describe physical characteristics of the molecule (e.g. E-state values and E-state counts, constitutional descriptors, topological descriptors, walk and path counts, connectivity, information content, 2d autocorrelation, Burden eigenvalue, molecular property (such as the octanol-water partition coefficient), Kappa, hydrogen bond acceptor/donor counts, molecular distance edge, and molecular fragment counts). Each of the available methods uses a different set of these descriptors to estimate the toxicity. The bioaccumulation factor (BCF) was estimated using several available methods: hierarchical clustering method; FDA method, single model method; group contribution method; nearest neighbor method; consensus method. The methods were validated using statistical external validation using separate training and test data sets. The experimental data set was obtained from several different databases (Dimitrov et al., 2005; Arnot and Gobas, 2006; EURAS; Zhao, 2008). From the available data set salts, mixtures and ambiguous compounds were removed. The final data set contained 676 chemicals. References:- Dimitrov, S., N. Dimitrova, T. Parkerton, M. Combers, M. Bonnell, and O. Mekenyan. 2005. Base-line model for identifying the bioaccumulation potential of chemicals. SAR and QSAR in Environmental Research 16:531-554.- Arnot, J.A., and F.A.P.C. Gobas. 2006. A review of bioconcentration factor (BCF) and bioaccumulation factor (BAF) assessments for organic chemicals in aquatic organisms. Environ. Rev. 14:257-297. - EURAS. Establishing a bioconcentration factor (BCF) Gold Standard Database. EURAS [cited 5/20/09]. Available from http://www.euras.be/eng/project.asp?ProjectId=92. - Zhao, C.; Boriani, E.; Chana, A.; Roncaglioni, A.; Benfenati, E. 2008. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere 73:1701-1707.
GLP compliance:
no
Test organisms (species):
other: fish
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF- Estimation software: US EPA T.E.S.T. v4.1Applied estimation methods:- Hierarchical clustering- FDA - Single model - Group contribution - Nearest neighbor- Consensus
Key result
Type:
BCF
Value:
3.34 L/kg
Remarks on result:
other: method: consensus (average of reasonable results from all models); log BCF = 0.52; Based on the mean absolute error, the confidence in the predicted BCF values is high.

Model details:

Method Predicted value Model statistics MAE (in log10)
External test set Training set
log BCF BCF No. of chemicals Entire set SC >= 0.5 Entire set SC >= 0.5
Consensus method 0.52 3.34 - - - 0.51 0.38 0.42 0.36
Hierarchical clustering 0.42 2.61 (0.65-10.53) 0.748 - 0.897 0.715 - 0.875 127 - 540 (cluster models: 5) 0.54 0.14 0.23 0.18
Single model 0.71 5.16 (0.39-68.08) - 0.733 540 0.54 0.68 0.53 0.40
Group contribution 0.76 5.78 (0.23-147.46) - 0.527 499 0.62 0.64 0.60 0.37
FDA 0.10 1.25 (0.26-6.01) 0.879 0.755 30 0.57 0.12 0.53 0.55
Nearest neighbor 0.63 4.27 - - 3 0.60 0.57 0.55 0.63

Legend:

MAE = mean absolute error

SC = similarity coefficient

r² = correlation coefficient

q² = leave one out correlation coefficient

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
According to the model's global AD index, the substance could be out of the applicability domain.
Justification for type of information:
1. SOFTWAREVEGA platform v1.1.12. MODEL (incl. version number)BCF model (CAESAR) v2.1.143. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the bioconcentration factor (BCF) as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QPRF).- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
The BCF is estimated based on several molecular descriptors. The applicability domain of predictions is assessed using an Applicability Domain Index (ADI) calculated by grouping several other indices, e.g. by a similarity index that consider molecule's fingerprint and structural aspects (count of atoms, rings and relevant fragments).
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF- Estimation software: VEGA CAESAR v2.1.14 implemented in the VEGA tool v.1.1.1 (calculation core: v1.2.1)- Result based on calculated log Pow of: 1.1 (calculated by VEGA: MLogP)
Key result
Type:
BCF
Value:
2 L/kg
Remarks on result:
other: According to the model’s global AD index, the predicted substance may be out of the applicability domain (see attached QPRF documents for an expert analysis).
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
According to the model's global AD index the substance is outside the applicability domain.
Justification for type of information:
1. SOFTWAREVEGA platform v1.1.12. MODEL (incl. version number)BCF (KNN/Read Across) v1.1.03. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the bioconcentration factor (BCF) as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QPRF).- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
The model performs a read-across and provides a quantitative prediction of bioconcentration factor (BCF) in fish, given in log(L/kg). The read-across is based on the similarity index developed inside the VEGA platform; the index takes into account several structural aspects of the compounds, such as their fingerprint, the number of atoms, of cycles, of heteroatoms, of halogen atoms, and of particular fragments (such as nitro groups). On the basis of this structural similarity index, the three compounds from the dataset resulting most similar to the chemical to be predicted are taken into account: the estimated BCF value is calculated as the weighted average value of the experimental values of the three selected compounds, using their similarity values as weight.
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF- Estimation software: BCF model (Read-Across/KNN) v1.1.0 implemented in VEGA v1.1.1
Key result
Type:
BCF
Value:
13.5 L/kg
Remarks on result:
other: according to the model's AD index, the substance outside the applicability domain of the model. For an expert analysis see attached QPRF.
Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2016
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
According to the model's global AD index, the substance could be out of the applicability domain.
Justification for type of information:
1. SOFTWAREVEGA platform v1.1.12. MODEL (incl. version number)BCF model (Meylan) v1.0.33. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODELSee section 'Test Material'.4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL See attached QMRF.5. APPLICABILITY DOMAINSee attached QPRF.6. ADEQUACY OF THE RESULT - The model is scientifically valid (see attached QMRF).- The model estimates the bioconcentration factor (BCF) as required information point under Regulation (EC) No 1907/2006 [REACH], Annex IX, 9.3.2 Bioaccumulation in aquatic species, preferably fish (see also attached QPRF).- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
The BCF is estimated based on log Kow. The applicability domain of predictions is assessed using an Applicability Domain Index (ADI) calculated by grouping several other indices, e.g. by a similarity index that consider molecule's fingerprint and structural aspects (count of atoms, rings and relevant fragments).
GLP compliance:
no
Specific details on test material used for the study:
- Other: SMILEScode: OCCN(c(cccc1)c1)CCO
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF- Estimation software: VEGA Meylan v1.0.3 implemented in the VEGA tool v.1.1.1 (calculation core v1.2.1)- Result based on calculated log Pow of: 0.63 (calculated by VEGA: Meylan/KOWWIN)
Key result
Type:
BCF
Value:
3 L/kg
Remarks on result:
other: According to the model’s global AD index, the predicted substance could be out of the applicability domain. For an expert analysis see attached QPRF.

Description of key information

Accumulation in organisms is not to be expected.

Key value for chemical safety assessment

Additional information

In accordance with column 2 of REACH Annex IX, the study does not need to be conducted since the substance has a log Kow less or equal than 3. 2,2'-phenyliminodiethanol has an estimated log Kow of 0.63 (uncharged molecule at 25 °C; KOWWIN v1.68, EPISuite v4.11; BASF SE, 2016).

 

However, in order to assess the bioaccumulation potential of the test substance, the BCF was calculated with several estimation models. The table below lists the applied (Q)SAR models, the estimated BCF values and basic information on the applicability domain (AD). Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.3.1. The selected models comply with the OECD principles for (Q)SAR models.

 

Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models sorted by BCF: (AD = Applicability Domain)

Model

BCF

In AD

Restraints

BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation

1

no

As the substance ionizes at physiologically relevant pH, the estimation may be less accurate.

BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero

1.4

no

As the substance ionizes at physiologically relevant pH, the estimation may be less accurate.

CAESAR v2.1.14 (VEGA v1.1.0)

2

no

- The accuracy of the prediction for similar molecules is not optimal

- some similar molecules have experimental

values that disagree with the predicted value

- the maximum error in prediction of similar molecules has a moderate value

BCF baseline model v.02.08 (OASIS Catalogic v5.11.16): incl. mitigating factors

3

yes

-

Meylan v1.0.3 (VEGA v1.1.0)

3

no

- some similar molecules have experimental values that disagree with the

predicted value

- the maximum error in prediction of similar molecules has a moderate value,

- the reliability of the logP value used by the model is not optimal

BCFBAF v3.01

(EPI Suite v4.11): Meylan et al.(1997/1999)

3.2

yes

-

US EPA T.E.S.T. v4.1: Bioaccumulation: Consensus method

3.3

yes

-

BCF baseline model v.02.08 (OASIS Catalogic v5.11.16): not considering mitigating factors

12.1

yes

-

BCF Read-Across v1.1.0 (VEGA v1.1.0)

13.5

no

- accuracy of prediction for similar molecules is not optimal

- some similar molecules have experimental values that disagree with the predicted value

- the maximum error in prediction of similar molecules has a high value, considering the experimental variability

 

Considering all models applied the estimated BCF values range from 1 to 13.5 L/kg. Based on the available information on the log Kow (log Kow = 0.63; estimated; BASF SE, 2016) and supported by a weight-of-evidence approach from calculated data, it can be concluded that accumulation in organisms is not to be expected.

 

QSAR-disclaimer:

In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.

 

According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.

 

For the assessment of 2,2'-phenyliminodiethanol (Q)SAR results were used for aquatic bioaccumulation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.

 

Therefore, and for reasons of animal welfare, further experimental studies on aquatic bioaccumulation are not provided.