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Environmental fate & pathways

Adsorption / desorption

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Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
1.85
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
2.16
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.16 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Benzene has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.16 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2.08
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.08 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of But-1 -ene has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.08 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of But-2 -ene, cis- has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of But-2 -ene, trans- has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
1.73
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 1.73 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Buta-1,3 -diene has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 1.73 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2.51
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.51 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Butane has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.51 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
1.54
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
0.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 1.54 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Carbon Monoxide has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 1.54 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
1.57
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.12
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 1.57 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Ethane has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 1.57 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
0.98
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
0.98
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 0.98 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Ethene [aka Ethylene] has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 0.98 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
0.946
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
0.6
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 0.946 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Methane has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 0.946 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2.79
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
2.04
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.79 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Pentane has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.79 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
1.54
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.34
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 1.54 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Prop-1 -ene has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 1.54 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2.03
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.5
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.03 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Prop-1 -ene, 2 -methyl- has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.03 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2.05
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.34
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.05 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Propane has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.05 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
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
Justification for type of information:
Episuite and the KOCWIN models are well documented and commonly used QSARs for predicting the sorption potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Qualifier:
no guideline required
Principles of method if other than guideline:
The Soil Adsorption Coefficient Program (KOCWIN) estimates the soil adsorption coeffiecient (Koc) of organic compounds. Koc can be defined as "the ratio of the amount of chemical adsorbed per unit weight of organic carbon (oc) in the soil or sediment to the concentration of the chemical in solution at equilibrium"; it is represented by the following equation:

 Koc =  (ug adsorbed/g organic carbon) / (ug/mL solution)

The units of Koc are typically expressed as either L/kg or mL/g.

Estimated values of Koc are often used in environmental fate assessment because measurement of Koc is expensive. Traditional estimation methods rely upon the octanol/water partition coefficient or related parameters, but the first-order molecular connectivity index (MCI) has been used successfully to predict Koc values for hydrophobic organic compounds (Sabljic, 1984, 1987; Bahnick and Doucette, 1988).
Key result
Type:
log Koc
Remarks:
Kow method
Value:
2.39
Remarks on result:
other: Result from QSAR estimation
Key result
Type:
log Koc
Remarks:
MCI method
Value:
1.5
Remarks on result:
other: Result from QSAR estimation
Conclusions:
The predicted log Koc for this constituent is 2.39 (highest value of the Kow and MCI estimates).
Executive summary:

The log Koc of Propane, 2 -methyl- has been predicted using EPISUITE v4.11 which is based on methology developed by Sahljic et al. (1995) and Meylan et.al (1992). The predicted Log Koc of this constituent is 2.39 (highest value of the Kow and MCI estimates).

Endpoint:
adsorption / desorption: screening
Remarks:
other: Regulatory review
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The data are taken from a regulatory review document and therefore, although the original data have not been reviewed, the data are considered to be reliable.
Justification for type of information:
Log additional adsorption / desorption values for sediment, suspended matter and soil are reported in the EU RAR (2002). The data are taken from a regulatory review document and therefore, although the original data have not been reviewed, the data are considered to be reliable.
Principles of method if other than guideline:
The Risk Assessment Report is the result of in-depth work carried out by experts in one Member State, working in co-operation with their counterparts in the other Member States, the Commission Services, Industry and public interest groups. The Risk Assessment was carried out in accordance with Council Regulation (EEC) 793/931 on the evaluation and control of the risks of “existing” substances. The methods for carrying out an in-depth Risk Assessment at Community level are laid down in Commission Regulation (EC) 1488/942, which is supported by a technical guidance document. Normally, the “Rapporteur” and individual companies producing, importing and/or using the chemicals work closely together to develop a draft Risk Assessment Report, which is then presented at a Meeting of Member State technical experts for endorsement. The Risk Assessment Report is then peer-reviewed by the Scientific Committee on Toxicity, Ecotoxicity and the Environment (CSTEE) which gives its opinion to the European Commission on the quality of the risk assessment.
GLP compliance:
not specified
Type of method:
other: Regulatory review
Media:
other: Regulatory review
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material:
No data reported
Test temperature:
No data reported
Details on study design: HPLC method:
No data reported
Analytical monitoring:
not specified
Details on sampling:
No data reported
Details on matrix:
No data reported
Details on test conditions:
No data reported
Computational methods:
No data reported
Type:
log Koc
Remarks:
sediment
Value:
2.58
Type:
log Koc
Remarks:
suspended matter
Value:
5.16
Type:
log Koc
Remarks:
soil
Value:
1.03
Details on results (HPLC method):
No data reported
Adsorption and desorption constants:
No data reported
Recovery of test material:
No data reported
Concentration of test substance at end of adsorption equilibration period:
No data reported
Concentration of test substance at end of desorption equilibration period:
No data reported
Transformation products:
not specified
Details on results (Batch equilibrium method):
No data reported
Statistics:
No data reported
Validity criteria fulfilled:
not specified
Conclusions:
Log additional adsorption / desorption values of 1,3-butadiene for sediment, suspended matter and soil of 2.58, 5.16 and 1.03 L/kg respectively are reported here as reported in the EU RAR (2002).
Executive summary:

Log additional adsorption / desorption values of 1,3-butadiene for sediment, suspended matter and soil of 2.58, 5.16 and 1.03 L/kg respectively are reported here as reported in the EU RAR (2002). The data are taken from a regulatory review document and therefore, although the original data have not been reviewed, the data are considered to be reliable. The Risk Assessment Report is the result of in-depth work carried out by experts in one Member State, the Commission Services, Industry and public interest groups in accordance with Council Regulation (EEC) 793/931 on the evaluation and control of the risks of “existing” substances following the methods laid down in Commission Regulation (EC) 1488/942 and the technical guidance document. The draft Risk Assessment Reports are presented at a Meeting of Member State technical experts for endorsement and peer-reviewed by the Scientific Committee on Toxicity, Ecotoxicity and the Environment (CSTEE).

Description of key information

The predicted log Koc of representative constituents of this category with KOCWIN range from 0.6 to 2.79. It is not feasible to perform simulation tests on complex, volatile UVCB. 

Key value for chemical safety assessment

Additional information

Log additional adsorption / desorption values of 1,3-butadiene for sediment, suspended matter and soil of 2.58, 5.16 and 1.03 L/kg respectively are reported in the EU RAR (2002).

The log Koc of representative constituents of this category has been predicted using the EPISUITE v4.11 KOCWIN (2017) program, which uses methodology described by Sahljic et al., (1995) and Meylan et al. (1995). The predicted log Koc for this category is 0.6 to 2.79.

Constituent Name

CAS No.

log Koc (Kow)

log Koc (MCI)

Benzene

000071-43-2

1.85

2.16

But-1-ene

000106-98-9

2.08

1.6

But-2-ene, cis-

000590-18-1

2

1.6

But-2-ene, trans-

000624-64-6

2

1.6

Buta-1,3-diene

000106-99-0

1.73

1.6

Butane

000106-97-8

2.51

1.6

Carbon Monoxide

000630-08-0

1.54

0.6
Ethane 000074-84-0 1.57 1.12
Ethene  [aka Ethylene] 000074-85-1 0.98 0.98
Methane 000074-82-8 0.946 0.6
Pentane 000109-66-0 2.79 2.04
Prop-1-ene 000115-07-1 1.54 1.34
Prop-1-ene, 2-methyl- 000115-11-7 2.03 1.5
Propane 000074-98-6 2.05 1.34
Propane, 2-methyl- 000075-28-5 2.39 1.5