Active substances settings

Calculation settings

Table 206 Calculation settings for module Active substances.
Name Type Description
Filter by certain assessment group membership

Boolean

Filter substances by certain assessment group membership.
Filter by possible assessment group membership

Boolean

Filter substances by possible assessment group membership.
Restrict active substances to substances with available PODs

Boolean

Restrict assessment group membership based on presence/absence of points of departure.
Restrict active substances to substances with available hazard characterisations

Boolean

Restrict assessment group membership based on presence/absence of hazard characterisations.
Derive memberships from QSAR membership data

Boolean

Specifies whether QSAR membership data is used for computing the assessment group memberships.
Derive memberships from molecular docking data

Boolean

Specifies whether molecular docking data is used for computing the assessment group memberhips.
Include substances without membership information

Boolean

For non-probabilistic methods: specifies whether substances for which no membership information is available in the specified inputs should be included in the assessment group.
Combination method memberships from available PODs and in-silico data
CombinationMethodMembershipInfoAndPodPresence Specifies whether to take the intersection or the union of the set of substances with available PoDs and the set of substances with positive/probable (in-silico) membership score.
Membership calculation method
AssessmentGroupMembershipCalculationMethod Calculation method for computing assessment group memberships: majority/any (crisp methods), ratio/Bayesian (probabilistic methods)
Default/prior membership probability

Numeric

Default substance membership probability for which no membership information is available in the specified inputs. Prior probability for Bayesian method.
Use probabilistic assessment group memberships

Boolean

Specifies whether substance memberships should be expressed in terms of probabilities (probabilistic). Otherwise, substance memberships are expressed as in or out (crisp).

Uncertainty settings

Table 207 Uncertainty settings for module Active substances.
Name Type Description
Resample assessment group memberships

Boolean

Specifies whether assessment group memberships of substances should be resampled using the assessment group membership probabilities.