Registration Dossier
Registration Dossier
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EC number: 201-853-3 | CAS number: 88-72-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Principles of method if other than guideline:
- Method: other: calculated with PCKOCWIN v. 1.66
- GLP compliance:
- no
- Media:
- soil
- Executive summary:
QSAR calculation (Bayer Industry Services, 2006):
The Koc and logKoc value was calculated with the software EPI Suite (PCKOCWIN v. 1.66). The QSAR calculation resulted in the following values: Koc = 315.5 and logKoc = 2.499.
- Endpoint:
- adsorption / desorption, other
- Type of information:
- other: BUA report
- Adequacy of study:
- other information
- Reliability:
- other: BUA report
- Rationale for reliability incl. deficiencies:
- other: No reliability is given as this is a summary entry for the BUA report.
- Principles of method if other than guideline:
- BUA report
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Analytical purity: not specified
- Executive summary:
BUA report (1989):
No soil sorption coefficient figures are available.
The investigation on water seeping from a waste dump at Allendorf, Hessen (Germany), where wastes from the production of the explosive trinitrotoluene had been deposited during World War II, and that on untreated well water in the vicinity of this dump, which is treated to obtain drinking water, indicate a high degree of adsorption and/or elimination of nitrotoluenes as they pass horizontally through the soil. The elimination may result from the degradation of the nitrotoluenes, e.g. by soil organisms and/or from the volatility of the mononitrotoluenes (Haas and Loew, 1986).
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- other: EU Risk Assessment
- Adequacy of study:
- other information
- Reliability:
- other: EU Risk Assessment
- Rationale for reliability incl. deficiencies:
- other: No reliability is given as this is a summary entry for the EU RAR.
- Principles of method if other than guideline:
- EU Risk Assessment
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Analytical purity: not specified
- Executive summary:
EU Risk Assessment (2008):
According to the TGD equation (log Koc = 0.77 × log Kow + 0.55) and considering a log Kow value of 2.3, the result obtained for Koc is 209.41 l/kg. This Koc value suggests that 2-nitrotoluene would be highly mobile in soil and would adsorb slightly to suspended solids and sediments in water.
Referenceopen allclose all
Koc = 315.5
logKoc = 2.499
BUA report (1989):
No soil sorption coefficient figures are available.
The investigation on water seeping from a waste dump at Allendorf, Hessen (Germany), where wastes from the production of the explosive trinitrotoluene had been deposited during World War II, and that on untreated well water in the vicinity of this dump, which is treated to obtain drinking water, indicate a high degree of adsorption and/or elimination of nitrotoluenes as they pass horizontally through the soil. The elimination may result from the degradation of the nitrotoluenes, e.g. by soil organisms and/or from the volatility of the mononitrotoluenes (Haas and Loew, 1986).
EU Risk Assessment (2008):
According to the TGD equation (log Koc = 0.77 × log Kow + 0.55) and considering a log Kow value of 2.3, the result obtained for Koc is 209.41 l/kg. This Koc value is within the range of the values calculated with the empirical regression equations by Kenega and Goring (1980) published in Lymann (1990) which are 155 (obtained from log Koc = -0.55 × log S + 3.64,where S = solubility in mg/l, in this case 437 mg/l) and 425 (obtained from log Koc = 0.544 × log Pow + 1.377, where Pow = 2.3). Therefore, a Koc of 209.41 l/kg will be considered in all model calculations of this report. This Koc value suggests that 2-nitrotoluene would be highly mobile in soil and would adsorb slightly to suspended solids and sediments in water.
The Koc value can be used to derive the solid-water partition coefficient (Kp) of 2 -nitrotoluene for each compartment, soil, sediment and suspended matter (Equation 23, Chapter 3 of the new TGD). These may also be expressed as dimensionless partition coefficients (Equation 24, Chapter 3 of the new TGD):
Koc= 209.41 l/kg Partition coefficient organic carbon-water
Kpsusp= 20.9 l/kg Partition coefficient solids-water in suspended matter
Kpsed= 10.5 l/kg Partition coefficient solids-water in sediment
Kpsoil= 4.19 l/kg Partition coefficient solids-water in soil
Ksoil-water= 6.48 m3/m3 Soil-water partitioning coefficient
Ksusp-water= 6.14 m3/m3 Suspended matter-water partitioning coefficient
Ksed-water= 6.04 m3/m3 Sediment-water partitioning coefficient
The sorption of 2-nitrotoluene from aqueous solution to various natural clay minerals were investigated by Haderlein et al. (1996) in batch experiments in the presence of K+, Na+ or Ca2 + electrolytes. Adsorption coefficient to clay minerals was determined as Kd = 4.6 l/kg classifying as a weakly adsorbing compound. Adsorption to suspended solids and sediments and bioaccumulation in aquatic organisms are not expected to be significant fate processes. In the light of these results, nitro-reduction, an important transformation pathway of NACs in the subsurface, may enhance the mobility of contaminants due to their lower Kd values. According to Haderlein et al. (1996), no correlation between log Kd and log Kow values exists, confirming that the hydrophobicity of a given nitroaromatic compound is not a significant factor in determining the specific adsorption of these compounds to clay minerals.
Description of key information
For transported isolated intermediates according to REACh, Article 18, this endpoint is not a data requirement. However, data is available for this endpoint and is thus reported under the guidance of "all available data".
EU Risk Assessment (2008):
According to the TGD equation (log Koc = 0.77 × log Kow + 0.55) and considering a log Kow value of 2.3, the result obtained for Koc is 209.41 l/kg. This Koc value suggests that 2-nitrotoluene would be highly mobile in soil and would adsorb slightly to suspended solids and sediments in water.
BUA report (1989):
No soil sorption coefficient figures are available.
The investigation on water seeping from a waste dump at Allendorf, Hessen (Germany), where wastes from the production of the explosive trinitrotoluene had been deposited during World War II, and that on untreated well water in the vicinity of this dump, which is treated to obtain drinking water, indicate a high degree of adsorption and/or elimination of nitrotoluenes as they pass horizontally through the soil. The elimination may result from the degradation of the nitrotoluenes, e.g. by soil organisms and/or from the volatility of the mononitrotoluenes (Haas and Loew, 1986).
QSAR calculation (Bayer Industry Services, 2006):
The Koc and logKoc value was calculated with the software EPI Suite (PCKOCWIN v. 1.66). The QSAR calculation resulted in the following values: Koc = 315.5 and logKoc = 2.499.
Key value for chemical safety assessment
- Koc at 20 °C:
- 209.41
Additional information
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