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EC number: 948-935-1 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
- 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:
- other: This record is for (Q)SAR estimation of BCF.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 014
Materials and methods
- Principles of method if other than guideline:
- N/A
Test material
- Reference substance name:
- Benzenesulfonic acid, C14-44-branched and linear alkyl derivs., calcium salts, overbased
- EC Number:
- 294-233-7
- EC Name:
- Benzenesulfonic acid, C14-44-branched and linear alkyl derivs., calcium salts, overbased
- Cas Number:
- 91696-74-1
- Molecular formula:
- Cannot be adequately determined for this UVCB substance
- IUPAC Name:
- Petroleum, mono-C14-44 branched and linear saturated alkaryl derivatised benzenesulphonic acid calcium salts
Constituent 1
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- >= 44 - <= 148 L/kg
Any other information on results incl. tables
Environmental fate analysis of benzenesulfonic acid, C14-44, branched and linear alkyl derivs., Calcium salts, overbased (CASRN 91696-74-1)
The systematic generation of constituents of the chemicals was affected by combinatorial problem due to R = C14 - 44 (huge number of generated constituents). Hence, we decided to proceed with the worst scenario in terms of size – to work with the constituents with smallest R (R = C14). The bioconcentration will be further reduced with the increase of R. Moreover, it was found that the generated constituents with R = 14 have range of logKow = 5-6 l.u. corresponding to the maximum of the parabolic relationship between logBCF and logKow.
Hence, only C14 constituents of the benzenesulphonic acids are considered in this analysis. The constituents were generated by UVCB G GRAPH software. 48 constituents were selected based on logKow distribution (LogKow= 5.30÷5.80).
General formula:
R=C14-44, branched and linear alkyl chain
BCF base-line model v.02.07is used to predict bioconcentration. The results are summarized inTable 1and log BCF distributions are shown in Fig.1-3.
Table.1log BCFMAXand log BCF of C-14 constituents of CASRN 91696-74-1
# constituent |
log Kow |
logBCFmax |
logBCF corrected |
mitigating effect of Acids |
mitigating effect of Metabolism |
mitigating effect of Size3 |
DiamMax-Min |
DiamMax-Max |
DiamMax-Average |
1 |
5.32 |
3.94 |
2.66 |
0.83 |
0.19 |
0.26 |
12.0609 |
13.3997 |
12.8208 |
2 |
5.32 |
3.94 |
2.41 |
0.83 |
0.46 |
0.24 |
12.4291 |
12.5945 |
12.5364 |
3 |
5.32 |
3.94 |
2.54 |
0.83 |
0.30 |
0.27 |
11.2091 |
14.4858 |
12.8933 |
4 |
5.32 |
3.94 |
2.48 |
0.83 |
0.38 |
0.24 |
11.6979 |
13.5645 |
12.5393 |
5 |
5.33 |
3.94 |
2.36 |
0.83 |
0.46 |
0.28 |
11.9976 |
14.1931 |
13.077 |
6 |
5.36 |
3.97 |
2.35 |
0.83 |
0.48 |
0.30 |
11.1945 |
14.3483 |
13.3345 |
7 |
5.36 |
3.97 |
1.96 |
0.82 |
0.80 |
0.36 |
12.4337 |
15.6256 |
14.0148 |
8 |
5.36 |
3.97 |
2.33 |
0.83 |
0.55 |
0.25 |
11.3788 |
14.2682 |
12.7075 |
9 |
5.36 |
3.97 |
2.61 |
0.83 |
0.18 |
0.34 |
11.9258 |
15.5493 |
13.7139 |
10 |
5.36 |
3.97 |
2.08 |
0.82 |
0.76 |
0.29 |
11.9925 |
14.3305 |
13.1928 |
11 |
5.40 |
3.99 |
2.33 |
0.83 |
0.31 |
0.51 |
12.8447 |
17.2366 |
15.2764 |
12 |
5.40 |
3.99 |
2.71 |
0.83 |
0.18 |
0.27 |
11.6365 |
14.2918 |
12.9524 |
13 |
5.40 |
3.99 |
2.39 |
0.83 |
0.52 |
0.24 |
11.5636 |
13.3043 |
12.5786 |
14 |
5.40 |
3.99 |
2.30 |
0.83 |
0.50 |
0.35 |
12.7789 |
14.7095 |
13.787 |
15 |
5.40 |
3.99 |
1.82 |
0.81 |
0.85 |
0.46 |
12.9786 |
17.296 |
14.9971 |
16 |
5.44 |
4.02 |
2.18 |
0.82 |
0.52 |
0.47 |
12.8992 |
16.3035 |
14.9778 |
17 |
5.44 |
4.02 |
2.25 |
0.83 |
0.55 |
0.37 |
12.3705 |
16.2712 |
14.0623 |
18 |
5.47 |
4.04 |
2.41 |
0.83 |
0.32 |
0.48 |
12.6853 |
16.5555 |
14.9657 |
19 |
5.47 |
4.04 |
2.26 |
0.83 |
0.38 |
0.56 |
13.2232 |
19.4724 |
15.6921 |
20 |
5.47 |
4.04 |
2.27 |
0.83 |
0.55 |
0.38 |
13.0674 |
15.2753 |
14.1048 |
21 |
5.51 |
4.06 |
2.17 |
0.82 |
0.49 |
0.56 |
12.7122 |
18.8364 |
15.7073 |
22 |
5.51 |
4.06 |
1.78 |
0.81 |
0.82 |
0.61 |
12.169 |
19.4319 |
16.1531 |
23 |
5.51 |
4.06 |
1.72 |
0.80 |
1.13 |
0.37 |
12.9304 |
15.5955 |
14.165 |
24 |
5.51 |
4.06 |
1.54 |
0.78 |
1.28 |
0.37 |
13.1561 |
16.5073 |
14.3322 |
25 |
5.51 |
4.06 |
2.31 |
0.83 |
0.49 |
0.43 |
13.162 |
16.7173 |
14.5861 |
26 |
5.54 |
4.09 |
2.14 |
0.82 |
0.49 |
0.62 |
13.0296 |
19.866 |
16.1613 |
27 |
5.55 |
4.09 |
2.11 |
0.82 |
0.52 |
0.62 |
13.3386 |
21.1396 |
16.1675 |
28 |
5.55 |
4.09 |
1.95 |
0.81 |
0.69 |
0.60 |
13.5324 |
18.2007 |
16.0812 |
29 |
5.55 |
4.09 |
1.82 |
0.81 |
0.82 |
0.59 |
12.61 |
20.5037 |
16.0143 |
30 |
5.55 |
4.09 |
1.60 |
0.79 |
0.97 |
0.64 |
12.9352 |
21.7529 |
16.5153 |
31 |
5.58 |
4.11 |
2.01 |
0.82 |
0.83 |
0.42 |
13.3143 |
15.5808 |
14.601 |
32 |
5.58 |
4.11 |
2.23 |
0.83 |
0.49 |
0.55 |
13.1503 |
18.1863 |
15.576 |
33 |
5.58 |
4.11 |
1.93 |
0.81 |
0.65 |
0.68 |
13.102 |
21.7717 |
16.612 |
34 |
5.62 |
4.13 |
1.93 |
0.81 |
0.68 |
0.67 |
13.6089 |
20.3873 |
16.5656 |
35 |
5.62 |
4.13 |
1.90 |
0.81 |
0.65 |
0.73 |
13.0436 |
21.4534 |
17.0025 |
36 |
5.66 |
4.16 |
2.09 |
0.82 |
0.48 |
0.74 |
13.7993 |
22.2414 |
16.9832 |
37 |
5.66 |
4.16 |
1.90 |
0.81 |
0.83 |
0.57 |
13.3941 |
17.93 |
15.8628 |
38 |
5.66 |
4.16 |
2.03 |
0.82 |
0.83 |
0.45 |
13.105 |
16.5868 |
14.8408 |
39 |
5.66 |
4.16 |
1.91 |
0.81 |
0.83 |
0.56 |
13.4485 |
20.1235 |
15.7847 |
40 |
5.66 |
4.16 |
1.70 |
0.80 |
0.93 |
0.65 |
12.5245 |
23.1263 |
16.5666 |
41 |
5.69 |
4.18 |
1.94 |
0.81 |
0.64 |
0.75 |
12.3035 |
23.6743 |
17.1358 |
42 |
5.69 |
4.18 |
1.91 |
0.81 |
0.65 |
0.77 |
13.2801 |
24.7372 |
17.2666 |
43 |
5.69 |
4.18 |
1.88 |
0.81 |
0.82 |
0.62 |
13.6816 |
20.5601 |
16.2061 |
44 |
5.69 |
4.18 |
1.65 |
0.79 |
0.94 |
0.71 |
12.7544 |
24.8623 |
17.037 |
45 |
5.69 |
4.18 |
1.64 |
0.79 |
0.94 |
0.72 |
14.1281 |
23.0574 |
17.0974 |
46 |
5.77 |
4.22 |
2.32 |
0.83 |
0.31 |
0.75 |
12.2898 |
23.1593 |
17.0437 |
47 |
5.77 |
4.22 |
2.20 |
0.82 |
0.31 |
0.87 |
13.3792 |
26.3369 |
17.8319 |
48 |
5.77 |
4.22 |
2.29 |
0.83 |
0.31 |
0.78 |
13.0758 |
24.0116 |
17.2455 |
Fig.1LogBCFmax
Fig.2LogBCFcorrected
Analysis
The worst case scenario is considered i.e. the minimum number of carbon atoms in the alkyl chain (R) that could yield the maximum value oflogBCF. Upon increasing the size of the alkyl chain the value of the log Kow increases due to the parabolic relationship which leads to decrease in bioaccumulation.
As can be seen from Fig. 2, when all mitigating factors are enabled, all constituents havelogBCF< 3.00, i.e., below the lowest boundary of bright zone for logBCF variation (logBCF= 3.699 +- 0.75). In other words, the chemical is non-bioaccumulative, with high reliability.
Here, the main mitigating factor is the present of acid moiety. The ionization of this fragment is the most significant mitigating factor forlogBCMAX.As shown in Fig. 3,logBCFis increasing significantly if this mitigating factor is disabled.
Fig.3log BCF- The mitigating effect of Acids is disabled.
Other significant mitigating factors are metabolism and size.
Applicant's summary and conclusion
- Conclusions:
- Assessed UVCB substance is not expected to have a BCF value greater than the REACH criteria for bioaccumulation.
- Executive summary:
The bioaccumulation potential of the assessed substance was estimated using the BCF baseline model v.02.07 (valid (Q)SAR from LMC, Bourgas, Bulgaria). Using the worst-case scenario approach, the smallest constituent (C14) of the UVCB was predicted to have BCF values less than 1000 L/kg, using mitigating factors of acids, molecular size and metabolism. larger constituents are expected to have a lower BCF value. The substance is not expected to meet the criteria for bioaccumulation under REACH.
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