Benzenesulfonic acid, C14-24-alkyl derivatives, magnesium salts, overbased

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:

2014

Materials and methods

Principles of method if other than guideline:

N/A

Test material

Test material information

Constituent 1

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

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 BCF_MAXand 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 forlogBC_MAX.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.