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Re: thresholds and weights of toxicity risk [message #1990 is a reply to message #1986]

Thu, 24 August 2023 14:58

thomas
Messages: 729
Registered: June 2014

Senior Member

Dear Norwid,

I admit that fitness criteria are not covered by the manual, because originally they were very simple.

The calculated combined toxicity risk of a compound is simply the sum of risk contributions from the 4 toxicity classes (mutagenic, tumorigenic, irritant, and reproductive effective. A low risk contributes 1, a higjh risk contributes 2 to the combined score. Thus, a non-existing combined risk would be 0 and the very unlikely theoretical maximum is 8.

Threshold may be fractional numbers, because they describe the sigmoid curve that translate the risk (0...8) into a fitness (1...0)

The determination, whether a compound is assigned a no, low or high risk is based on a statistical approach based on whether and which fragments are present from a predefined fragment list, which are frequently found in toxic compound of the particular toxicity class.

Hope, this explains it somewhat...

[Updated on: Thu, 24 August 2023 14:58]

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[Message index]

		thresholds and weights of toxicity risk By: nbehrnd on Tue, 22 August 2023 17:45
		Re: thresholds and weights of toxicity risk By: thomas on Thu, 24 August 2023 14:58
		Re: thresholds and weights of toxicity risk By: nbehrnd on Fri, 25 August 2023 10:21

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