(Q)SARs for Predicting Skin Irritation and Corrosion: Mechanisms, Transparency and Applicability of Predictions

Walker, John D.; Gerner, Ingrid; Hulzebos, Etje; Schlegel, Kerstin

doi:10.1002/qsar.200430879

Cited by 17 publications

(14 citation statements)

References 29 publications

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“…This is the second paper within a series of four companion papers that describe potential mechanisms of skin irritation and corrosion and applications of skin irritation and corrosion (Q)SARs reflecting those mechanisms. The first paper discussed mechanisms of skin irritation and corrosion [11]. The second (the present paper) described the application of physicochemical property limit values that can be used to develop rules for identifying chemical substances with no skin irritation or corrosion potential.…”

Section: Discussionmentioning

confidence: 99%

“…The third described structural alerts that can be used to develop rules for identifying chemical substances with skin irritation or corrosion potential [12]. The fourth companion paper described the Skin Irritation Corrosion Rules Estimation Tool (SICRET), a user-friendly tool that allows non-(Q)SAR experts to identify chemical substances with skin irritation or corrosion potential based on physicochemical property limits and structural alerts [13]. SICRET uses a combination of (Q)SAR rules and invitro tests to predict negative and positive irritation/ corrosion potential with the in-vitro tests serving as a safety net for chemicals that are not predicted positive with the SAR rules.…”

Section: Discussionmentioning

confidence: 99%

“…These physicochemical property limit values take into account chemical reactivity crucial for not initiating skin lesions, e.g., lack of potential to penetrate the skin or to react with biological structures in the skin [11]. The physicochemical property limit values can be used to define the domain of applicability of alternatives to animal testing like in vitro methods or theoretical SAR prediction models using structural alerts [12].…”

Section: Introductionmentioning

confidence: 99%

“…The use of these physicochemical property limit values does not require any specific experience using (Q)SARs. To facilitate their use as well as the use of structural alerts associated with chemical substances that can cause skin irritation or corrosion, the physicochemical property limit values and structural alerts were used to develop the Skin Irritation Corrosion Rules Estimation Tool (SICRET), a user-friendly tool that allows non-(Q)SAR experts to characterize the skin irritation or corrosion potential of chemical substances [13].…”

Section: Introductionmentioning

confidence: 99%

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Use of Physicochemical Property Limits to Develop Rules for Identifying Chemical Substances with no Skin Irritation or Corrosion Potential

et al. 2004

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This is believed to be the first paper to promote the use of rules based on (quantitative) structure-activity relationship [(Q)SAR] models for identifying chemicals that are not likely to cause a specific adverse health effect, viz., skin irritation or corrosion. The purpose of this paper is to describe limit values for specific physicochemical properties that are appropriate for identifying chemical substances that have no skin irritation or corrosion potential. These physicochemical properties include melting point, molecular weight, octanol-water partition coefficient, surface tension, vapour pressure, aqueous solubility and lipid solubility. Based on analyses of 1833 chemicals, physicochemical properties for limits were defined to determine that when a chemical×s physicochemical properties were either greater or less than these limits that these chemicals would have no skin irritation or corrosion potential. To facilitate classification and labeling, the application domains of these limits were constructed to correspond with the European Union×s risk phrases for chemicals classified for skin irritation/corrosion, viz., R 34, R35 or R38. This is the second paper of four companion papers. The first paper discussed mechanisms that can lead to significant skin irritation or corrosion after acute exposures to chemicals. The third paper described the application of structural alerts to identify chemical substances with skin irritation or corrosion potential. The fourth paper described the Skin Irritation Corrosion Rules Estimation Tool (SICRET), a user-friendly tool that allows non-(Q)SAR experts to identify chemical substances with skin irritation or corrosion potential based on physicochemical property limits and structural alerts. In this second paper, rules were developed that can be used to predict the lack of any relevant skin irritation or corrosion potential within clearly defined chemical groups that can be compiled automatically by a computer without any chemical expert knowledge. These rules make available ™physicochemical limit values∫ that can be used for computer-based identification of chemical substances that have no skin irritation or corrosion potential.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Use of Physicochemical Property Limits to Develop Rules for Identifying Chemical Substances with no Skin Irritation or Corrosion Potential

et al. 2004

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“…The underlying mechanisms of skin irritation/corrosion and eye irritation/corrosion are diverse and not completely understood [6]. Whilst modelling of dermal and ocular responses is carried out separately, tiered assessment strategies have been developed both jointly and separately [7].…”

Section: Introductionmentioning

confidence: 99%

A Review of (Q)SAR Models for Skin and Eye Irritation and Corrosion

2008

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This paper reviews the state-of-the-art of in silico methods for assessing dermal and ocular irritation and corrosion. It is based on an in-depth review performed by the European Chemicals Bureau of the European Commissions Joint Research Centre in support of the development of technical guidance for the implementation of the REACH legislation, and is one of a series of minireviews in this journal. The most widely used in silico approaches are classified into methods to assess (1) skin irritation, (2) skin corrosion and (3) eye irritation. In this review, emphasis is placed on literature-based (Q)SAR models.

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